(3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one

C48H66N4O6 — CID 163169369

IUPAC(3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one
SMILESCOc1cc2c(cc1O)[C@H](CC[C@H](O)CCC1=C(Cc3cc[nH]c3)CNC(N)=C1)C#C[C@H]([C@H](O)CCCC[C@@H]1C[C@@H]3CCC(=O)C[C@H]3NC13CCCCC3)C(=O)CC2
InChIInChI=1S/C48H66N4O6/c1-58-46-25-34-13-18-44(56)40(43(55)8-4-3-7-37-24-35-11-16-39(54)27-42(35)52-48(37)20-5-2-6-21-48)17-12-32(41(34)28-45(46)57)9-14-38(53)15-10-33-26-47(49)51-30-36(33)23-31-19-22-50-29-31/h19,22,25-26,28-29,32,35,37-38,40,42-43,50-53,55,57H,2-11,13-16,18,20-21,23-24,27,30,49H2,1H3/t32-,35+,37-,38+,40-,42-,43-/m1/s1
InChIKeyUTAOSSCUJQIXNQ-IOYUHJAYSA-N
MW795.08 g/mol
LogP6.78
Rot. Bonds15

About (3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one

(3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one (PubChem CID 163169369) has the molecular formula C48H66N4O6 and a molecular weight of 795.08 g/mol. Its IUPAC name is (3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name(3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one
PubChem CID163169369
Molecular FormulaC48H66N4O6
Molecular Weight795.08 g/mol
Exact Mass794.50
IUPAC Name(3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one
SMILESCOc1cc2c(cc1O)[C@H](CC[C@H](O)CCC1=C(Cc3cc[nH]c3)CNC(N)=C1)C#C[C@H]([C@H](O)CCCC[C@@H]1C[C@@H]3CCC(=O)C[C@H]3NC13CCCCC3)C(=O)CC2
InChIInChI=1S/C48H66N4O6/c1-58-46-25-34-13-18-44(56)40(43(55)8-4-3-7-37-24-35-11-16-39(54)27-42(35)52-48(37)20-5-2-6-21-48)17-12-32(41(34)28-45(46)57)9-14-38(53)15-10-33-26-47(49)51-30-36(33)23-31-19-22-50-29-31/h19,22,25-26,28-29,32,35,37-38,40,42-43,50-53,55,57H,2-11,13-16,18,20-21,23-24,27,30,49H2,1H3/t32-,35+,37-,38+,40-,42-,43-/m1/s1
InChIKeyUTAOSSCUJQIXNQ-IOYUHJAYSA-N
XLogP6.78
TPSA169.93 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.08
LogP ≤ 56.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one?
The IUPAC name of (3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one (CID 163169369) is (3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one.
What is the SMILES notation for (3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one?
The canonical SMILES for (3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one is COc1cc2c(cc1O)[C@H](CC[C@H](O)CCC1=C(Cc3cc[nH]c3)CNC(N)=C1)C#C[C@H]([C@H](O)CCCC[C@@H]1C[C@@H]3CCC(=O)C[C@H]3NC13CCCCC3)C(=O)CC2.
What is the InChIKey of (3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one?
The InChIKey is UTAOSSCUJQIXNQ-IOYUHJAYSA-N. The full InChI is InChI=1S/C48H66N4O6/c1-58-46-25-34-13-18-44(56)40(43(55)8-4-3-7-37-24-35-11-16-39(54)27-42(35)52-48(37)20-5-2-6-21-48)17-12-32(41(34)28-45(46)57)9-14-38(53)15-10-33-26-47(49)51-30-36(33)23-31-19-22-50-29-31/h19,22,25-26,28-29,32,35,37-38,40,42-43,50-53,55,57H,2-11,13-16,18,20-21,23-24,27,30,49H2,1H3/t32-,35+,37-,38+,40-,42-,43-/m1/s1.
What are the key properties of (3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one?
(3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one has a molecular weight of 795.08 g/mol, XLogP of 6.78, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,8aR)-3-[(5R)-5-[(8R,11R)-11-[(3S)-5-[6-amino-3-(1H-pyrrol-3-ylmethyl)-1,2-dihydropyridin-4-yl]-3-hydroxypentyl]-2-hydroxy-3-methoxy-7-oxo-9,10-didehydro-5,6,8,11-tetrahydrobenzo[9]annulen-8-yl]-5-hydroxypentyl]spiro[1,3,4,4a,5,6,8,8a-octahydroquinoline-2,1'-cyclohexane]-7-one is sourced from PubChem (CID 163169369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).