(3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C31H56O2Si — CID 174138899

IUPAC(3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(CCC)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)C[C@]12C
InChIInChI=1S/C31H56O2Si/c1-11-16-31(32)18-17-29(7)22(19-31)12-13-23-25-15-14-24(21(2)3)30(25,8)20-26(27(23)29)33-34(9,10)28(4,5)6/h22-27,32H,2,11-20H2,1,3-10H3/t22-,23+,24-,25+,26?,27-,29+,30-,31-/m1/s1
InChIKeyIDDWZVATHPZQMC-FISIBKAKSA-N
MW488.87 g/mol
LogP8.75
Rot. Bonds5

About (3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 174138899) has the molecular formula C31H56O2Si and a molecular weight of 488.87 g/mol. Its IUPAC name is (3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID174138899
Molecular FormulaC31H56O2Si
Molecular Weight488.87 g/mol
Exact Mass488.40
IUPAC Name(3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(CCC)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)C[C@]12C
InChIInChI=1S/C31H56O2Si/c1-11-16-31(32)18-17-29(7)22(19-31)12-13-23-25-15-14-24(21(2)3)30(25,8)20-26(27(23)29)33-34(9,10)28(4,5)6/h22-27,32H,2,11-20H2,1,3-10H3/t22-,23+,24-,25+,26?,27-,29+,30-,31-/m1/s1
InChIKeyIDDWZVATHPZQMC-FISIBKAKSA-N
XLogP8.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.87
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 155350024
(3S,8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 11362888
(3R,8R,9S,10S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 10671067
(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 154949521
1-[(5S,10S,11S,13S,17S)-10,13-dimethyl-11-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine
CID 91750584
(3S,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;(3R,5R,8S,9R,10R,13R,14R,17R)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 161385865
(E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-3,11-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine
CID 91750106
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] 2-iodoacetate
CID 88780250
(3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 170228827
(3R,10S,13S)-3-hydroxy-10,13-dimethyl-3-propyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10404549
N-methoxy-17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-11-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine
CID 552711
(3S,5S,9S,10S,11S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-hydroxypentan-2-yl]-3-ethyl-11-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 162570978

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 174138899) is (3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(CCC)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)C[C@]12C.
What is the InChIKey of (3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is IDDWZVATHPZQMC-FISIBKAKSA-N. The full InChI is InChI=1S/C31H56O2Si/c1-11-16-31(32)18-17-29(7)22(19-31)12-13-23-25-15-14-24(21(2)3)30(25,8)20-26(27(23)29)33-34(9,10)28(4,5)6/h22-27,32H,2,11-20H2,1,3-10H3/t22-,23+,24-,25+,26?,27-,29+,30-,31-/m1/s1.
What are the key properties of (3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 488.87 g/mol, XLogP of 8.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,9S,10S,13S,14S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 174138899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).