(3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C45H55NO7 — CID 162893015

About (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

(3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 162893015) has the molecular formula C45H55NO7 and a molecular weight of 721.94 g/mol. Its IUPAC name is (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 162893015
• Molecular Formula: C45H55NO7
• Molecular Weight: 721.94 g/mol
• Exact Mass: 721.40
• IUPAC Name: (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: COc1cc2c(cc1O)[C@H](CC[C@H](O)c1ccc3cc(O)ccc3c1)C#C[C@H]([C@H](O)CCCC1([C@H]3CN[C@@H]4CC(=O)CC[C@H]4C3)CCCC1)C(=O)CC2
• InChI: InChI=1S/C45H55NO7/c1-53-44-24-31-12-17-42(51)37(41(50)5-4-20-45(18-2-3-19-45)34-22-32-9-14-36(48)25-39(32)46-27-34)15-10-28(38(31)26-43(44)52)11-16-40(49)33-7-6-30-23-35(47)13-8-29(30)21-33/h6-8,13,21,23-24,26,28,32,34,37,39-41,46-47,49-50,52H,2-5,9,11-12,14,16-20,22,25,27H2,1H3/t28-,32-,34+,37+,39+,40-,41+/m0/s1
• InChIKey: CPNLHUYDRXXBQA-CFHVIQFHSA-N
• XLogP: 7.43
• TPSA: 136.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.94
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 162893015) is (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

What is the SMILES notation for (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The canonical SMILES for (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)[C@H](CC[C@H](O)c1ccc3cc(O)ccc3c1)C#C[C@H]([C@H](O)CCCC1([C@H]3CN[C@@H]4CC(=O)CC[C@H]4C3)CCCC1)C(=O)CC2.

What is the InChIKey of (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The InChIKey is CPNLHUYDRXXBQA-CFHVIQFHSA-N. The full InChI is InChI=1S/C45H55NO7/c1-53-44-24-31-12-17-42(51)37(41(50)5-4-20-45(18-2-3-19-45)34-22-32-9-14-36(48)25-39(32)46-27-34)15-10-28(38(31)26-43(44)52)11-16-40(49)33-7-6-30-23-35(47)13-8-29(30)21-33/h6-8,13,21,23-24,26,28,32,34,37,39-41,46-47,49-50,52H,2-5,9,11-12,14,16-20,22,25,27H2,1H3/t28-,32-,34+,37+,39+,40-,41+/m0/s1.

What are the key properties of (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

(3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 721.94 g/mol, XLogP of 7.43, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aS,8aR)-3-[1-[(4R)-4-hydroxy-4-[(8R,11R)-2-hydroxy-11-[(3S)-3-hydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]butyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 162893015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).