(3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C56H71N3O7 — CID 163121173

About (3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

(3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 163121173) has the molecular formula C56H71N3O7 and a molecular weight of 898.20 g/mol. Its IUPAC name is (3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

• Compound Name: (3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• PubChem CID: 163121173
• Molecular Formula: C56H71N3O7
• Molecular Weight: 898.20 g/mol
• Exact Mass: 897.53
• IUPAC Name: (3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
• SMILES: COc1cc2c(cc1O)[C@@H](CC[C@H](O)C[C@H](C1=CCNC(N)=C1)c1ccc3ccccc3c1)C#C[C@]1(CC[C@@H](CC3([C@H]4CN[C@@H]5CC(=O)C[C@@H](CCO)[C@H]5C4)CCCC3)C[C@H]1O)C(=O)CC2
• InChI: InChI=1S/C56H71N3O7/c1-66-51-27-40-11-13-52(64)56(20-14-35(24-53(56)65)33-55(18-4-5-19-55)43-29-48-42(17-23-60)26-45(62)31-49(48)59-34-43)21-15-37(47(40)32-50(51)63)10-12-44(61)30-46(41-16-22-58-54(57)28-41)39-9-8-36-6-2-3-7-38(36)25-39/h2-3,6-9,16,25,27-28,32,35,37,42-44,46,48-49,53,58-61,63,65H,4-5,10-14,17-20,22-24,26,29-31,33-34,57H2,1H3/t35-,37+,42-,43-,44+,46+,48-,49-,53-,56-/m1/s1
• InChIKey: BOWYEZDXEJKNOP-QLVYYWGQSA-N
• XLogP: 7.85
• TPSA: 174.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.20
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The IUPAC name of (3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 163121173) is (3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

What is the SMILES notation for (3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The canonical SMILES for (3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)[C@@H](CC[C@H](O)C[C@H](C1=CCNC(N)=C1)c1ccc3ccccc3c1)C#C[C@]1(CC[C@@H](CC3([C@H]4CN[C@@H]5CC(=O)C[C@@H](CCO)[C@H]5C4)CCCC3)C[C@H]1O)C(=O)CC2.

What is the InChIKey of (3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

The InChIKey is BOWYEZDXEJKNOP-QLVYYWGQSA-N. The full InChI is InChI=1S/C56H71N3O7/c1-66-51-27-40-11-13-52(64)56(20-14-35(24-53(56)65)33-55(18-4-5-19-55)43-29-48-42(17-23-60)26-45(62)31-49(48)59-34-43)21-15-37(47(40)32-50(51)63)10-12-44(61)30-46(41-16-22-58-54(57)28-41)39-9-8-36-6-2-3-7-38(36)25-39/h2-3,6-9,16,25,27-28,32,35,37,42-44,46,48-49,53,58-61,63,65H,4-5,10-14,17-20,22-24,26,29-31,33-34,57H2,1H3/t35-,37+,42-,43-,44+,46+,48-,49-,53-,56-/m1/s1.

What are the key properties of (3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?

(3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 898.20 g/mol, XLogP of 7.85, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,5R,8aR)-3-[1-[[(1'S,3'R,8S,11S)-11-[(3S,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-3-hydroxy-5-naphthalen-2-ylpentyl]-2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-5-(2-hydroxyethyl)-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 163121173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).