(9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione
C78H96N4O10 — CID 163121233
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione
SMILESCCC[C@H]1[C@H]2C[C@H](CC3=CCNC(=C3)Nc3ccc4ccc(c(O)c4c3)C[C@H](O)CNC[C@@H](C)c3c[nH]c(c3)C3(CCCCC3)[C@@H]1O)C[C@@H]1C#C[C@H](c3ccccc3CC[C@H](C)CCc3cccc(O)c3CO)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]1C2
InChIInChI=1S/C78H96N4O10/c1-5-12-62-57-35-50(33-49-29-32-80-73(36-49)82-59-26-23-53-21-22-56(74(88)66(53)41-59)37-60(84)45-79-43-48(3)58-40-72(81-44-58)78(77(62)91)30-9-6-10-31-78)34-54-24-27-63(64-42-70(87)71(92-4)39-55(64)25-28-69(86)76(90)75(89)65(54)38-57)61-15-8-7-13-51(61)19-17-47(2)18-20-52-14-11-16-68(85)67(52)46-83/h7-8,11,13-16,21-23,26,29,36,39-42,44,47-48,50,54,57,60,62-63,65,76-77,79-85,87-88,90-91H,5-6,9-10,12,17-20,25,28,30-35,37-38,43,45-46H2,1-4H3/t47-,48+,50+,54-,57-,60-,62-,63+,65-,76-,77+/m0/s1
InChIKeyBPGXZHXOJMGKQW-YSRBWZKUSA-N
MW1249.64 g/mol
LogP12.38
Rot. Bonds11
About (9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione
(9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione (PubChem CID 163121233) has the molecular formula C78H96N4O10 and a molecular weight of 1249.64 g/mol. Its IUPAC name is (9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione.
Molecular Properties
| Compound Name | (9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione |
|---|---|
| PubChem CID | 163121233 |
| Molecular Formula | C78H96N4O10 |
| Molecular Weight | 1249.64 g/mol |
| Exact Mass | 1248.71 |
| IUPAC Name | (9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione |
| SMILES | CCC[C@H]1[C@H]2C[C@H](CC3=CCNC(=C3)Nc3ccc4ccc(c(O)c4c3)C[C@H](O)CNC[C@@H](C)c3c[nH]c(c3)C3(CCCCC3)[C@@H]1O)C[C@@H]1C#C[C@H](c3ccccc3CC[C@H](C)CCc3cccc(O)c3CO)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]1C2 |
| InChI | InChI=1S/C78H96N4O10/c1-5-12-62-57-35-50(33-49-29-32-80-73(36-49)82-59-26-23-53-21-22-56(74(88)66(53)41-59)37-60(84)45-79-43-48(3)58-40-72(81-44-58)78(77(62)91)30-9-6-10-31-78)34-54-24-27-63(64-42-70(87)71(92-4)39-55(64)25-28-69(86)76(90)75(89)65(54)38-57)61-15-8-7-13-51(61)19-17-47(2)18-20-52-14-11-16-68(85)67(52)46-83/h7-8,11,13-16,21-23,26,29,36,39-42,44,47-48,50,54,57,60,62-63,65,76-77,79-85,87-88,90-91H,5-6,9-10,12,17-20,25,28,30-35,37-38,43,45-46H2,1-4H3/t47-,48+,50+,54-,57-,60-,62-,63+,65-,76-,77+/m0/s1 |
| InChIKey | BPGXZHXOJMGKQW-YSRBWZKUSA-N |
| XLogP | 12.38 |
| TPSA | 236.86 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 92 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1249.64 |
| LogP ≤ 5 | 12.38 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione?
The IUPAC name of (9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione (CID 163121233) is (9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione.
What is the SMILES notation for (9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione?
The canonical SMILES for (9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione is CCC[C@H]1[C@H]2C[C@H](CC3=CCNC(=C3)Nc3ccc4ccc(c(O)c4c3)C[C@H](O)CNC[C@@H](C)c3c[nH]c(c3)C3(CCCCC3)[C@@H]1O)C[C@@H]1C#C[C@H](c3ccccc3CC[C@H](C)CCc3cccc(O)c3CO)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]1C2.
What is the InChIKey of (9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione?
The InChIKey is BPGXZHXOJMGKQW-YSRBWZKUSA-N. The full InChI is InChI=1S/C78H96N4O10/c1-5-12-62-57-35-50(33-49-29-32-80-73(36-49)82-59-26-23-53-21-22-56(74(88)66(53)41-59)37-60(84)45-79-43-48(3)58-40-72(81-44-58)78(77(62)91)30-9-6-10-31-78)34-54-24-27-63(64-42-70(87)71(92-4)39-55(64)25-28-69(86)76(90)75(89)65(54)38-57)61-15-8-7-13-51(61)19-17-47(2)18-20-52-14-11-16-68(85)67(52)46-83/h7-8,11,13-16,21-23,26,29,36,39-42,44,47-48,50,54,57,60,62-63,65,76-77,79-85,87-88,90-91H,5-6,9-10,12,17-20,25,28,30-35,37-38,43,45-46H2,1-4H3/t47-,48+,50+,54-,57-,60-,62-,63+,65-,76-,77+/m0/s1.
What are the key properties of (9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione?
(9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione has a molecular weight of 1249.64 g/mol, XLogP of 12.38, 11 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,11S,14R,24S,26S,28S,29S,30R,36S,40S)-17,24,30,40,50-pentahydroxy-14-[2-[(3S)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]-3-methylpentyl]phenyl]-18-methoxy-36-methyl-29-propylspiro[2,4,33,38-tetrazaoctacyclo[40.5.3.13,7.19,28.132,35.011,26.015,20.045,49]tripentaconta-1(48),3(53),6,15,17,19,32(51),34,42(50),43,45(49),46-dodecaen-12-yne-31,1'-cyclohexane]-23,25-dione is sourced from PubChem (CID 163121233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163121233 — identifiers, structure, computed properties (public domain)
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