14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one

C85H98N2O9S4 — CID 162948485

About 14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one

14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one (PubChem CID 162948485) has the molecular formula C85H98N2O9S4 and a molecular weight of 1419.99 g/mol. Its IUPAC name is 14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one.

Molecular Properties

• Compound Name: 14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one
• PubChem CID: 162948485
• Molecular Formula: C85H98N2O9S4
• Molecular Weight: 1419.99 g/mol
• Exact Mass: 1418.62
• IUPAC Name: 14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one
• SMILES: CCc1ccc2cccc3c2c1Cc1c(ccc(O)c1OC)CC(Cc1cc[nH]c1)C(O)C1C(=O)C(c2cc(O)cc(C45CCCC(Cc6ccccc6Cc6ccccc6)C4CCCN5)c2)(C2CSSCC4CC5(CCCC5)CCC4Oc4cc2ccc4O)C(O)CC1CSSC3CO
• InChI: InChI=1S/C85H98N2O9S4/c1-3-54-22-23-55-18-11-20-67-76(48-88)100-99-49-62-41-77(92)85(71-51-98-97-50-63-46-83(30-9-10-31-83)33-28-74(63)96-75-40-60(71)25-26-72(75)90,82(94)79(62)80(93)61(37-53-29-35-86-47-53)39-58-24-27-73(91)81(95-2)69(58)45-68(54)78(55)67)65-42-64(43-66(89)44-65)84-32-12-19-59(70(84)21-13-34-87-84)38-57-17-8-7-16-56(57)36-52-14-5-4-6-15-52/h4-8,11,14-18,20,22-27,29,35,40,42-44,47,59,61-63,70-71,74,76-77,79-80,86-93H,3,9-10,12-13,19,21,28,30-34,36-39,41,45-46,48-51H2,1-2H3
• InChIKey: OXCHEOBPVACCLI-UHFFFAOYSA-N
• XLogP: 17.26
• TPSA: 184.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1419.99
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one?

The IUPAC name of 14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one (CID 162948485) is 14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one.

What is the SMILES notation for 14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one?

The canonical SMILES for 14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one is CCc1ccc2cccc3c2c1Cc1c(ccc(O)c1OC)CC(Cc1cc[nH]c1)C(O)C1C(=O)C(c2cc(O)cc(C45CCCC(Cc6ccccc6Cc6ccccc6)C4CCCN5)c2)(C2CSSCC4CC5(CCCC5)CCC4Oc4cc2ccc4O)C(O)CC1CSSC3CO.

What is the InChIKey of 14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one?

The InChIKey is OXCHEOBPVACCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H98N2O9S4/c1-3-54-22-23-55-18-11-20-67-76(48-88)100-99-49-62-41-77(92)85(71-51-98-97-50-63-46-83(30-9-10-31-83)33-28-74(63)96-75-40-60(71)25-26-72(75)90,82(94)79(62)80(93)61(37-53-29-35-86-47-53)39-58-24-27-73(91)81(95-2)69(58)45-68(54)78(55)67)65-42-64(43-66(89)44-65)84-32-12-19-59(70(84)21-13-34-87-84)38-57-17-8-7-16-56(57)36-52-14-5-4-6-15-52/h4-8,11,14-18,20,22-27,29,35,40,42-44,47,59,61-63,70-71,74,76-77,79-80,86-93H,3,9-10,12-13,19,21,28,30-34,36-39,41,45-46,48-51H2,1-2H3.

What are the key properties of 14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one?

14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one has a molecular weight of 1419.99 g/mol, XLogP of 17.26, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[5-[(2-benzylphenyl)methyl]-2,3,4,4a,5,6,7,8-octahydro-1H-quinolin-8a-yl]-5-hydroxyphenyl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxyspiro[2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-triene-6,1'-cyclopentane]-13-yl)-4-methoxy-10-(1H-pyrrol-3-ylmethyl)-19,20-dithiapentacyclo[20.7.1.03,8.012,17.026,30]triaconta-1(29),3(8),4,6,22,24,26(30),27-octaen-13-one is sourced from PubChem (CID 162948485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).