14-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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

C81H90N2O9S4 — CID 162844179

About 14-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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 162844179) has the molecular formula C81H90N2O9S4 and a molecular weight of 1363.88 g/mol. Its IUPAC name is 14-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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: 162844179
• Molecular Formula: C81H90N2O9S4
• Molecular Weight: 1363.88 g/mol
• Exact Mass: 1362.55
• IUPAC Name: 14-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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)c4c(c2)C2(NC)CCCC(Cc5ccccc5Cc5ccccc5)C2C=C4)(C2CSSCC4CCCCC4Oc4cc2ccc4O)C(O)CC1CSSC3CO
• InChI: InChI=1S/C81H90N2O9S4/c1-4-50-23-24-51-19-12-21-62-73(44-84)96-95-46-59-39-74(88)81(67-47-94-93-45-57-18-10-11-22-71(57)92-72-38-56(67)26-29-68(72)85,79(90)76(59)77(89)58(35-49-31-33-83-43-49)37-54-25-30-69(86)78(91-3)64(54)42-63(50)75(51)62)60-40-66-61(70(87)41-60)27-28-65-55(20-13-32-80(65,66)82-2)36-53-17-9-8-16-52(53)34-48-14-6-5-7-15-48/h5-9,12,14-17,19,21,23-31,33,38,40-41,43,55,57-59,65,67,71,73-74,76-77,82-89H,4,10-11,13,18,20,22,32,34-37,39,42,44-47H2,1-3H3
• InChIKey: YLXHKOOMKQGZBC-UHFFFAOYSA-N
• XLogP: 15.95
• TPSA: 184.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1363.88
LogP ≤ 5	15.95
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-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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 162844179) is 14-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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)c4c(c2)C2(NC)CCCC(Cc5ccccc5Cc5ccccc5)C2C=C4)(C2CSSCC4CCCCC4Oc4cc2ccc4O)C(O)CC1CSSC3CO.

What is the InChIKey of 14-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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 YLXHKOOMKQGZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H90N2O9S4/c1-4-50-23-24-51-19-12-21-62-73(44-84)96-95-46-59-39-74(88)81(67-47-94-93-45-57-18-10-11-22-71(57)92-72-38-56(67)26-29-68(72)85,79(90)76(59)77(89)58(35-49-31-33-83-43-49)37-54-25-30-69(86)78(91-3)64(54)42-63(50)75(51)62)60-40-66-61(70(87)41-60)27-28-65-55(20-13-32-80(65,66)82-2)36-53-17-9-8-16-52(53)34-48-14-6-5-7-15-48/h5-9,12,14-17,19,21,23-31,33,38,40-41,43,55,57-59,65,67,71,73-74,76-77,82-89H,4,10-11,13,18,20,22,32,34-37,39,42,44-47H2,1-3H3.

What are the key properties of 14-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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 1363.88 g/mol, XLogP of 15.95, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[8-[(2-benzylphenyl)methyl]-1-hydroxy-4b-(methylamino)-6,7,8,8a-tetrahydro-5H-phenanthren-3-yl]-29-ethyl-5,11,15-trihydroxy-21-(hydroxymethyl)-14-(17-hydroxy-2-oxa-10,11-dithiatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-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 162844179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).