8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

C32H41NO5 — CID 162827882

IUPAC8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
SMILESCOc1cc2c(cc1O)CC#CC1(CCC(C3CCC4C(CNC5CC(=O)CCC54)C3)CC1O)C(=O)CC2
InChIInChI=1S/C32H41NO5/c1-38-29-15-21-5-9-30(36)32(11-2-3-19(21)14-28(29)35)12-10-22(16-31(32)37)20-4-7-25-23(13-20)18-33-27-17-24(34)6-8-26(25)27/h14-15,20,22-23,25-27,31,33,35,37H,3-10,12-13,16-18H2,1H3
InChIKeyCZAGKECOJADDDD-UHFFFAOYSA-N
MW519.68 g/mol
LogP3.98
Rot. Bonds2

About 8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one

8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (PubChem CID 162827882) has the molecular formula C32H41NO5 and a molecular weight of 519.68 g/mol. Its IUPAC name is 8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one.

Molecular Properties

Compound Name8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
PubChem CID162827882
Molecular FormulaC32H41NO5
Molecular Weight519.68 g/mol
Exact Mass519.30
IUPAC Name8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one
SMILESCOc1cc2c(cc1O)CC#CC1(CCC(C3CCC4C(CNC5CC(=O)CCC54)C3)CC1O)C(=O)CC2
InChIInChI=1S/C32H41NO5/c1-38-29-15-21-5-9-30(36)32(11-2-3-19(21)14-28(29)35)12-10-22(16-31(32)37)20-4-7-25-23(13-20)18-33-27-17-24(34)6-8-26(25)27/h14-15,20,22-23,25-27,31,33,35,37H,3-10,12-13,16-18H2,1H3
InChIKeyCZAGKECOJADDDD-UHFFFAOYSA-N
XLogP3.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?
The IUPAC name of 8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one (CID 162827882) is 8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one.
What is the SMILES notation for 8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?
The canonical SMILES for 8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is COc1cc2c(cc1O)CC#CC1(CCC(C3CCC4C(CNC5CC(=O)CCC54)C3)CC1O)C(=O)CC2.
What is the InChIKey of 8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?
The InChIKey is CZAGKECOJADDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO5/c1-38-29-15-21-5-9-30(36)32(11-2-3-19(21)14-28(29)35)12-10-22(16-31(32)37)20-4-7-25-23(13-20)18-33-27-17-24(34)6-8-26(25)27/h14-15,20,22-23,25-27,31,33,35,37H,3-10,12-13,16-18H2,1H3.
What are the key properties of 8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one?
8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one has a molecular weight of 519.68 g/mol, XLogP of 3.98, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3'-dihydroxy-3-methoxy-7-oxospiro[9,10-didehydro-6,11-dihydro-5H-benzo[9]annulene-8,4'-cyclohexane]-1'-yl)-2,4,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-phenanthridin-3-one is sourced from PubChem (CID 162827882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).