(3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

C29H48O2Si — CID 89081978

IUPAC(3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESC=C[C@@H](C)[C@H]1C(=O)CC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H48O2Si/c1-10-19(2)26-25(30)18-24-22-12-11-20-17-21(31-32(8,9)27(3,4)5)13-15-28(20,6)23(22)14-16-29(24,26)7/h10-11,19,21-24,26H,1,12-18H2,2-9H3/t19-,21+,22?,23?,24?,26+,28+,29+/m1/s1
InChIKeyMYTWVLSHZJCJOQ-BWHBKUBNSA-N
MW456.79 g/mol
LogP7.96
Rot. Bonds4

About (3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

(3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 89081978) has the molecular formula C29H48O2Si and a molecular weight of 456.79 g/mol. Its IUPAC name is (3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
PubChem CID89081978
Molecular FormulaC29H48O2Si
Molecular Weight456.79 g/mol
Exact Mass456.34
IUPAC Name(3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESC=C[C@@H](C)[C@H]1C(=O)CC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C29H48O2Si/c1-10-19(2)26-25(30)18-24-22-12-11-20-17-21(31-32(8,9)27(3,4)5)13-15-28(20,6)23(22)14-16-29(24,26)7/h10-11,19,21-24,26H,1,12-18H2,2-9H3/t19-,21+,22?,23?,24?,26+,28+,29+/m1/s1
InChIKeyMYTWVLSHZJCJOQ-BWHBKUBNSA-N
XLogP7.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.79
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one with MolForge

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Related Compounds

[(3S,8S,9S,10R,13R,14S,17R)-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 89249828
(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 102387181
(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 25057172
(8S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 134969192
tert-butyl-[[(3S,8R,9S,10R,13S,14S,17S)-17-ethenoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 14882760
1-[(3R,8R,9R,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124914869
1-[(3S,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl](214C)ethanone
CID 10342793
4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one
CID 102387375
10,13-dimethyl-3,17-bis(trimethylsilyloxy)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 71436105
(4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 102254868
4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 21017718
tert-butyl-[[(3S,10R,13R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 71506213

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (CID 89081978) is (3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is C=C[C@@H](C)[C@H]1C(=O)CC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is MYTWVLSHZJCJOQ-BWHBKUBNSA-N. The full InChI is InChI=1S/C29H48O2Si/c1-10-19(2)26-25(30)18-24-22-12-11-20-17-21(31-32(8,9)27(3,4)5)13-15-28(20,6)23(22)14-16-29(24,26)7/h10-11,19,21-24,26H,1,12-18H2,2-9H3/t19-,21+,22?,23?,24?,26+,28+,29+/m1/s1.
What are the key properties of (3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?
(3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 456.79 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 89081978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).