(2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol

C33H58O2Si — CID 135082483

IUPAC(2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol
SMILESCC(C)=CC[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H58O2Si/c1-22(2)11-16-30(34)23(3)27-14-15-28-26-13-12-24-21-25(35-36(9,10)31(4,5)6)17-19-32(24,7)29(26)18-20-33(27,28)8/h11-12,23,25-30,34H,13-21H2,1-10H3/t23-,25-,26-,27+,28?,29?,30-,32-,33+/m0/s1
InChIKeyXNQHVVKPEXMUAX-BZGFYKDVSA-N
MW514.91 g/mol
LogP9.31
Rot. Bonds6

About (2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol

(2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol (PubChem CID 135082483) has the molecular formula C33H58O2Si and a molecular weight of 514.91 g/mol. Its IUPAC name is (2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol
PubChem CID135082483
Molecular FormulaC33H58O2Si
Molecular Weight514.91 g/mol
Exact Mass514.42
IUPAC Name(2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol
SMILESCC(C)=CC[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C33H58O2Si/c1-22(2)11-16-30(34)23(3)27-14-15-28-26-13-12-24-21-25(35-36(9,10)31(4,5)6)17-19-32(24,7)29(26)18-20-33(27,28)8/h11-12,23,25-30,34H,13-21H2,1-10H3/t23-,25-,26-,27+,28?,29?,30-,32-,33+/m0/s1
InChIKeyXNQHVVKPEXMUAX-BZGFYKDVSA-N
XLogP9.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.91
LogP ≤ 59.31
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,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol?
The IUPAC name of (2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol (CID 135082483) is (2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol.
What is the SMILES notation for (2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol?
The canonical SMILES for (2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol is CC(C)=CC[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol?
The InChIKey is XNQHVVKPEXMUAX-BZGFYKDVSA-N. The full InChI is InChI=1S/C33H58O2Si/c1-22(2)11-16-30(34)23(3)27-14-15-28-26-13-12-24-21-25(35-36(9,10)31(4,5)6)17-19-32(24,7)29(26)18-20-33(27,28)8/h11-12,23,25-30,34H,13-21H2,1-10H3/t23-,25-,26-,27+,28?,29?,30-,32-,33+/m0/s1.
What are the key properties of (2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol?
(2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol has a molecular weight of 514.91 g/mol, XLogP of 9.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3S,8S,10R,13S,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]-6-methylhept-5-en-3-ol is sourced from PubChem (CID 135082483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).