(2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol

C33H58O2Si — CID 173094005

IUPAC(2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol
SMILESC=C(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](C(C)(C)C)CC(O[SiH](C)C)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C33H58O2Si/c1-22(2)12-11-18-32(7,34)28-16-15-26-25-14-13-23-20-24(30(3,4)5)21-29(35-36(9)10)33(23,8)27(25)17-19-31(26,28)6/h13,24-29,34,36H,1,11-12,14-21H2,2-10H3/t24-,25-,26-,27-,28-,29?,31-,32-,33-/m0/s1
InChIKeyYLKGTSIMJBCXRR-ATIGHKILSA-N
MW514.91 g/mol
LogP8.70
Rot. Bonds7

About (2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol

(2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol (PubChem CID 173094005) has the molecular formula C33H58O2Si and a molecular weight of 514.91 g/mol. Its IUPAC name is (2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol.

Molecular Properties

Compound Name(2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol
PubChem CID173094005
Molecular FormulaC33H58O2Si
Molecular Weight514.91 g/mol
Exact Mass514.42
IUPAC Name(2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol
SMILESC=C(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](C(C)(C)C)CC(O[SiH](C)C)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C33H58O2Si/c1-22(2)12-11-18-32(7,34)28-16-15-26-25-14-13-23-20-24(30(3,4)5)21-29(35-36(9)10)33(23,8)27(25)17-19-31(26,28)6/h13,24-29,34,36H,1,11-12,14-21H2,2-10H3/t24-,25-,26-,27-,28-,29?,31-,32-,33-/m0/s1
InChIKeyYLKGTSIMJBCXRR-ATIGHKILSA-N
XLogP8.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 58.70
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 (2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,10R,13S)-17-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 25028943
7-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]octane-1,7-diol
CID 71576627
(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68548286
[(3S,8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 101410413
(6S)-6-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-1,6-diol
CID 58100330
[(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypropyl] acetate
CID 7099964
[(8S,9S,10R,13S,14S,17R)-17-tert-butyl-1-dimethylsilyloxy-10,13-dimethylspiro[1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-7,2'-1,3-dioxolane]-3-yl] acetate
CID 173269194
[(8S,9R,10R,13S,14S)-1,3-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57242124
[(1S,3R,8R,9R,10R,13S,14R,17R)-17-acetyl-1-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124912059
[(3S,8S,9S,10R,13S,14S)-17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobutanoate
CID 169146286
(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 54442465
(3S,10R,13S)-17-[(3R)-3-hydroxynon-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 131984506

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol?
The IUPAC name of (2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol (CID 173094005) is (2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol.
What is the SMILES notation for (2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol?
The canonical SMILES for (2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol is C=C(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](C(C)(C)C)CC(O[SiH](C)C)[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol?
The InChIKey is YLKGTSIMJBCXRR-ATIGHKILSA-N. The full InChI is InChI=1S/C33H58O2Si/c1-22(2)12-11-18-32(7,34)28-16-15-26-25-14-13-23-20-24(30(3,4)5)21-29(35-36(9)10)33(23,8)27(25)17-19-31(26,28)6/h13,24-29,34,36H,1,11-12,14-21H2,2-10H3/t24-,25-,26-,27-,28-,29?,31-,32-,33-/m0/s1.
What are the key properties of (2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol?
(2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol has a molecular weight of 514.91 g/mol, XLogP of 8.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-tert-butyl-1-dimethylsilyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-6-en-2-ol is sourced from PubChem (CID 173094005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).