dodecakis(5‐carboxypentyl-2‐hydroxyethylamide)bambus[6]uril | SBID = 1827 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 3 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 24.0 | ||
| Number of H-Bond Acceptors: | 48.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C126H216N36O36 | ||
| M / g/mol: | 2811.28283999999 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: dodecakis(5‐carboxypentyl-2‐hydroxyethylamide)bambus[6]uril
- Preferred Abbreviation: 2-hydroxyethylamide-BU
- IUPAC Name:
- CAS: 2225856-02-8
- CID: -751
- InChiKey: QCTDGDJRWVIEPI-UHFFFAOYSA-N
- InChi: InChI=1S/C126H216N36O36/c163-73-49-127-91(175)37-13-1-25-61-139-103-104(140(115(139)187)62-26-2-14-38-92(176)128-50-74-164)152-86-154-107-108(144(66-30-6-18-42-96(180)132-54-78-168)117(189)143(107)65-29-5-17-41-95(179)131-53-77-167)156(123(154)195)88-158-111-112(148(70-34-10-22-46-100(184)136-58-82-172)119(191)147(111)69-33-9-21-45-99(183)135-57-81-171)160(125(158)197)90-162-114-113(149(71-35-11-23-47-101(185)137-59-83-173)120(192)150(114)72-36-12-24-48-102(186)138-60-84-174)161(126(162)198)89-159-110-109(145(67-31-7-19-43-97(181)133-55-79-169)118(190)146(110)68-32-8-20-44-98(182)134-56-80-170)157(124(159)196)87-155-106-105(153(122(155)194)85-151(103)121(152)193)141(63-27-3-15-39-93(177)129-51-75-165)116(188)142(106)64-28-4-16-40-94(178)130-52-76-166/h103-114,163-174H,1-90H2,(H,127,175)(H,128,176)(H,129,177)(H,130,178)(H,131,179)(H,132,180)(H,133,181)(H,134,182)(H,135,183)(H,136,184)(H,137,185)(H,138,186)
- CanoSmiles: OCCNC(=O)CCCCCN1C2C(N(C1=O)CCCCCC(=O)NCCO)N1C(=O)N2CN2C(=O)N(C3C2N(CCCCCC(=O)NCCO)C(=O)N3CCCCCC(=O)NCCO)CN2C(=O)N(C3C2N(CCCCCC(=O)NCCO)C(=O)N3CCCCCC(=O)NCCO)CN2C(=O)N(CN3C(=O)N(CN4C(=O)N(C1)C1C4N(C(=O)N1CCCCCC(=O)NCCO)CCCCCC(=O)NCCO)C1C3N(C(=O)N1CCCCCC(=O)NCCO)CCCCCC(=O)NCCO)[C@H]1[C@@H]2N(CCCCCC(=O)NCCO)C(=O)N1CCCCCC(=O)NCCO
- IsoSmiles: O=C1N(CCCCCC(NCCO)=O)C2C(N3C(N2CN(C(N4CN(C(N5C[N@]([C@H](N6CCCCCC(NCCO)=O)[C@@H]([N@]7CN(C(N8CCCCCC(NCCO)=O)C(N9CN(C(N%10CCCCCC(NCCO)=O)C(N%11C3)N(CCCCCC(NCCO)=O)C%10=O)C%11=O)N(CCCCCC(NCCO)=O)C8=O)C9=O)N(CCCCCC(NCCO)=O)C6=O)C7=O)=O)C(C5N%12CCCCCC(NCCO)=O)N(CCCCCC(NCCO)=O)C%12=O)=O)C(C4N%13CCCCCC(NCCO)=O)N(CCCCCC(NCCO)=O)C%13=O)=O)N1CCCCCC(NCCO)=O
