11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C31H36O4 — CID 19369183

IUPAC11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCCCC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc4c(c3)OCO4)CC21C
InChIInChI=1S/C31H36O4/c1-3-4-5-6-14-31(33)15-13-26-24-10-7-20-16-22(32)9-11-23(20)29(24)25(18-30(26,31)2)21-8-12-27-28(17-21)35-19-34-27/h8,12,16-17,24-26,33H,3-5,7,9-11,13,15,18-19H2,1-2H3
InChIKeyLYRNDNWWXJZGRD-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.24
Rot. Bonds3

About 11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 19369183) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID19369183
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Name11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCCCC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc4c(c3)OCO4)CC21C
InChIInChI=1S/C31H36O4/c1-3-4-5-6-14-31(33)15-13-26-24-10-7-20-16-22(32)9-11-23(20)29(24)25(18-30(26,31)2)21-8-12-27-28(17-21)35-19-34-27/h8,12,16-17,24-26,33H,3-5,7,9-11,13,15,18-19H2,1-2H3
InChIKeyLYRNDNWWXJZGRD-UHFFFAOYSA-N
XLogP6.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 19369183) is 11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CCCCC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc4c(c3)OCO4)CC21C.
What is the InChIKey of 11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LYRNDNWWXJZGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O4/c1-3-4-5-6-14-31(33)15-13-26-24-10-7-20-16-22(32)9-11-23(20)29(24)25(18-30(26,31)2)21-8-12-27-28(17-21)35-19-34-27/h8,12,16-17,24-26,33H,3-5,7,9-11,13,15,18-19H2,1-2H3.
What are the key properties of 11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 472.63 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,3-benzodioxol-5-yl)-17-hex-1-ynyl-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 19369183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).