(9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C31H48O3Si — CID 123612140

IUPAC(9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@H]2C3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H48O3Si/c1-19(2)35(20(3)4,21(5)6)15-14-31(34)22(7)16-26-25-11-10-23-17-24(32)12-13-29(23,8)28(25)27(33)18-30(26,31)9/h17,19-21,25-28,33-34H,7,10-13,16,18H2,1-6,8-9H3/t25?,26-,27-,28+,29-,30-,31-/m0/s1
InChIKeyMCPLXTCWHDEGLV-SPMUMTODSA-N
MW496.81 g/mol
LogP6.61
Rot. Bonds3

About (9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 123612140) has the molecular formula C31H48O3Si and a molecular weight of 496.81 g/mol. Its IUPAC name is (9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID123612140
Molecular FormulaC31H48O3Si
Molecular Weight496.81 g/mol
Exact Mass496.34
IUPAC Name(9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@H]2C3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H48O3Si/c1-19(2)35(20(3)4,21(5)6)15-14-31(34)22(7)16-26-25-11-10-23-17-24(32)12-13-29(23,8)28(25)27(33)18-30(26,31)9/h17,19-21,25-28,33-34H,7,10-13,16,18H2,1-6,8-9H3/t25?,26-,27-,28+,29-,30-,31-/m0/s1
InChIKeyMCPLXTCWHDEGLV-SPMUMTODSA-N
XLogP6.61
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.81
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 71616944
(9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 123166384
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 22793160
(8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 162876529
(8R,9R,10S,11S,13R,14R,17S)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162804837
(8R,9R,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124916747
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
(8S,10R,11S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154825102

Frequently Asked Questions

What is the IUPAC name of (9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 123612140) is (9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is C=C1C[C@H]2C3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MCPLXTCWHDEGLV-SPMUMTODSA-N. The full InChI is InChI=1S/C31H48O3Si/c1-19(2)35(20(3)4,21(5)6)15-14-31(34)22(7)16-26-25-11-10-23-17-24(32)12-13-29(23,8)28(25)27(33)18-30(26,31)9/h17,19-21,25-28,33-34H,7,10-13,16,18H2,1-6,8-9H3/t25?,26-,27-,28+,29-,30-,31-/m0/s1.
What are the key properties of (9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 496.81 g/mol, XLogP of 6.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123612140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).