(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

C31H58O3Si2 — CID 123432072

IUPAC(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)C(C)(C)[SiH2]OC1CC[C@@]2(C)C(C1)C(=O)C[C@@H]1[C@H]2CC[C@]2(C)C(O[SiH2]C(C)(C)C(C)C)CC[C@@H]12
InChIInChI=1S/C31H58O3Si2/c1-19(2)28(5,6)35-33-21-13-15-30(9)24-14-16-31(10)23(22(24)18-26(32)25(30)17-21)11-12-27(31)34-36-29(7,8)20(3)4/h19-25,27H,11-18,35-36H2,1-10H3/t21?,22-,23-,24+,25?,27?,30+,31-/m0/s1
InChIKeyPXQZTAZDPKDCBY-IFDCRREZSA-N
MW534.97 g/mol
LogP6.86
Rot. Bonds8

About (8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 123432072) has the molecular formula C31H58O3Si2 and a molecular weight of 534.97 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID123432072
Molecular FormulaC31H58O3Si2
Molecular Weight534.97 g/mol
Exact Mass534.39
IUPAC Name(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
SMILESCC(C)C(C)(C)[SiH2]OC1CC[C@@]2(C)C(C1)C(=O)C[C@@H]1[C@H]2CC[C@]2(C)C(O[SiH2]C(C)(C)C(C)C)CC[C@@H]12
InChIInChI=1S/C31H58O3Si2/c1-19(2)28(5,6)35-33-21-13-15-30(9)24-14-16-31(10)23(22(24)18-26(32)25(30)17-21)11-12-27(31)34-36-29(7,8)20(3)4/h19-25,27H,11-18,35-36H2,1-10H3/t21?,22-,23-,24+,25?,27?,30+,31-/m0/s1
InChIKeyPXQZTAZDPKDCBY-IFDCRREZSA-N
XLogP6.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 123432072) is (8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is CC(C)C(C)(C)[SiH2]OC1CC[C@@]2(C)C(C1)C(=O)C[C@@H]1[C@H]2CC[C@]2(C)C(O[SiH2]C(C)(C)C(C)C)CC[C@@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is PXQZTAZDPKDCBY-IFDCRREZSA-N. The full InChI is InChI=1S/C31H58O3Si2/c1-19(2)28(5,6)35-33-21-13-15-30(9)24-14-16-31(10)23(22(24)18-26(32)25(30)17-21)11-12-27(31)34-36-29(7,8)20(3)4/h19-25,27H,11-18,35-36H2,1-10H3/t21?,22-,23-,24+,25?,27?,30+,31-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?
(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 534.97 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 123432072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).