(1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde
C65H67N3O12 — CID 162825081
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde
SMILESCOc1cc2c(cc1O)C1=C[C@H]3C[C@]4(C[C@@H](Cn5c(-c6cccc(O)c6)cc6[nH]ccc65)C[C@@H]4C=O)[C@H]4C[C@H](O)CC[C@H]4[C@@H]3[C@@H]2CC(=O)C[C@@H]([C@H](O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21
InChIInChI=1S/C65H67N3O12/c1-78-59-30-48-47(29-58(59)76)50-25-39-33-65(32-37(21-40(65)35-70)34-68-54-17-18-66-53(54)31-55(68)38-7-6-8-41(71)24-38)51-27-42(72)14-15-46(51)63(39)49(48)26-43(73)28-61(57(75)22-36-13-16-56(74)60(23-36)79-20-19-69)80-62(77)12-5-3-10-45-44-9-2-4-11-52(44)67-64(45)50/h2,4,6-9,11,13,16-18,23-25,29-31,35,37,39-40,42,46,49,51,57,61,63,66-67,69,71-72,74-76H,10,12,14-15,19-22,26-28,32-34H2,1H3/t37-,39-,40+,42+,46+,49+,51-,57+,61-,63+,65-/m0/s1
InChIKeyQHKJKUJCUDRDTB-USLFDJSUSA-N
MW1082.26 g/mol
LogP9.28
Rot. Bonds11
About (1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde
(1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde (PubChem CID 162825081) has the molecular formula C65H67N3O12 and a molecular weight of 1082.26 g/mol. Its IUPAC name is (1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde.
Molecular Properties
| Compound Name | (1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde |
|---|---|
| PubChem CID | 162825081 |
| Molecular Formula | C65H67N3O12 |
| Molecular Weight | 1082.26 g/mol |
| Exact Mass | 1081.47 |
| IUPAC Name | (1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde |
| SMILES | COc1cc2c(cc1O)C1=C[C@H]3C[C@]4(C[C@@H](Cn5c(-c6cccc(O)c6)cc6[nH]ccc65)C[C@@H]4C=O)[C@H]4C[C@H](O)CC[C@H]4[C@@H]3[C@@H]2CC(=O)C[C@@H]([C@H](O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21 |
| InChI | InChI=1S/C65H67N3O12/c1-78-59-30-48-47(29-58(59)76)50-25-39-33-65(32-37(21-40(65)35-70)34-68-54-17-18-66-53(54)31-55(68)38-7-6-8-41(71)24-38)51-27-42(72)14-15-46(51)63(39)49(48)26-43(73)28-61(57(75)22-36-13-16-56(74)60(23-36)79-20-19-69)80-62(77)12-5-3-10-45-44-9-2-4-11-52(44)67-64(45)50/h2,4,6-9,11,13,16-18,23-25,29-31,35,37,39-40,42,46,49,51,57,61,63,66-67,69,71-72,74-76H,10,12,14-15,19-22,26-28,32-34H2,1H3/t37-,39-,40+,42+,46+,49+,51-,57+,61-,63+,65-/m0/s1 |
| InChIKey | QHKJKUJCUDRDTB-USLFDJSUSA-N |
| XLogP | 9.28 |
| TPSA | 236.79 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 80 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1082.26 |
| LogP ≤ 5 | 9.28 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde?
The IUPAC name of (1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde (CID 162825081) is (1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde.
What is the SMILES notation for (1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde?
The canonical SMILES for (1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde is COc1cc2c(cc1O)C1=C[C@H]3C[C@]4(C[C@@H](Cn5c(-c6cccc(O)c6)cc6[nH]ccc65)C[C@@H]4C=O)[C@H]4C[C@H](O)CC[C@H]4[C@@H]3[C@@H]2CC(=O)C[C@@H]([C@H](O)Cc2ccc(O)c(OCCO)c2)OC(=O)CC#CCc2c1[nH]c1ccccc21.
What is the InChIKey of (1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde?
The InChIKey is QHKJKUJCUDRDTB-USLFDJSUSA-N. The full InChI is InChI=1S/C65H67N3O12/c1-78-59-30-48-47(29-58(59)76)50-25-39-33-65(32-37(21-40(65)35-70)34-68-54-17-18-66-53(54)31-55(68)38-7-6-8-41(71)24-38)51-27-42(72)14-15-46(51)63(39)49(48)26-43(73)28-61(57(75)22-36-13-16-56(74)60(23-36)79-20-19-69)80-62(77)12-5-3-10-45-44-9-2-4-11-52(44)67-64(45)50/h2,4,6-9,11,13,16-18,23-25,29-31,35,37,39-40,42,46,49,51,57,61,63,66-67,69,71-72,74-76H,10,12,14-15,19-22,26-28,32-34H2,1H3/t37-,39-,40+,42+,46+,49+,51-,57+,61-,63+,65-/m0/s1.
What are the key properties of (1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde?
(1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde has a molecular weight of 1082.26 g/mol, XLogP of 9.28, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'S,17S,21S,22R,23S,26R,28S,29S,31S)-26,35-dihydroxy-17-[(1R)-1-hydroxy-2-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]ethyl]-4'-[[5-(3-hydroxyphenyl)-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]-36-methoxy-15,19-dioxospiro[16-oxa-3-azaheptacyclo[19.11.6.02,10.04,9.022,31.023,28.033,38]octatriaconta-1(32),2(10),4,6,8,33,35,37-octaen-12-yne-29,2'-cyclopentane]-1'-carbaldehyde is sourced from PubChem (CID 162825081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162825081 — identifiers, structure, computed properties (public domain)
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