3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

C37H51NO6 — CID 162823962

IUPAC3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
SMILESCOc1cc2c(cc1O)C(CCCO)C#CC1(CCC(CC3(C4CNC5CC(=O)CCC5C4)CCCC3)CC1O)C(=O)CC2
InChIInChI=1S/C37H51NO6/c1-44-33-19-26-7-9-34(42)37(15-11-25(5-4-16-39)30(26)21-32(33)41)14-10-24(17-35(37)43)22-36(12-2-3-13-36)28-18-27-6-8-29(40)20-31(27)38-23-28/h19,21,24-25,27-28,31,35,38-39,41,43H,2-10,12-14,16-18,20,22-23H2,1H3
InChIKeyDGHVJCSFBAUGCB-UHFFFAOYSA-N
MW605.82 g/mol
LogP5.22
Rot. Bonds7

About 3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one

3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (PubChem CID 162823962) has the molecular formula C37H51NO6 and a molecular weight of 605.82 g/mol. Its IUPAC name is 3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.

Molecular Properties

Compound Name3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
PubChem CID162823962
Molecular FormulaC37H51NO6
Molecular Weight605.82 g/mol
Exact Mass605.37
IUPAC Name3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one
SMILESCOc1cc2c(cc1O)C(CCCO)C#CC1(CCC(CC3(C4CNC5CC(=O)CCC5C4)CCCC3)CC1O)C(=O)CC2
InChIInChI=1S/C37H51NO6/c1-44-33-19-26-7-9-34(42)37(15-11-25(5-4-16-39)30(26)21-32(33)41)14-10-24(17-35(37)43)22-36(12-2-3-13-36)28-18-27-6-8-29(40)20-31(27)38-23-28/h19,21,24-25,27-28,31,35,38-39,41,43H,2-10,12-14,16-18,20,22-23H2,1H3
InChIKeyDGHVJCSFBAUGCB-UHFFFAOYSA-N
XLogP5.22
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.82
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?
The IUPAC name of 3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one (CID 162823962) is 3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one.
What is the SMILES notation for 3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?
The canonical SMILES for 3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is COc1cc2c(cc1O)C(CCCO)C#CC1(CCC(CC3(C4CNC5CC(=O)CCC5C4)CCCC3)CC1O)C(=O)CC2.
What is the InChIKey of 3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?
The InChIKey is DGHVJCSFBAUGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51NO6/c1-44-33-19-26-7-9-34(42)37(15-11-25(5-4-16-39)30(26)21-32(33)41)14-10-24(17-35(37)43)22-36(12-2-3-13-36)28-18-27-6-8-29(40)20-31(27)38-23-28/h19,21,24-25,27-28,31,35,38-39,41,43H,2-10,12-14,16-18,20,22-23H2,1H3.
What are the key properties of 3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one?
3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one has a molecular weight of 605.82 g/mol, XLogP of 5.22, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2,3'-dihydroxy-11-(3-hydroxypropyl)-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl]methyl]cyclopentyl]-2,3,4,4a,5,6,8,8a-octahydro-1H-quinolin-7-one is sourced from PubChem (CID 162823962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).