(2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol

C33H60O2Si — CID 15407895

IUPAC(2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol
SMILESCC(C)CCC(O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C33H60O2Si/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/h12,22-23,25-30,34H,11,13-21H2,1-10H3/t23-,25-,26-,27+,28-,29-,30?,32-,33+/m1/s1
InChIKeyBZMOREMFSFVJSC-LQBOXHHCSA-N
MW516.93 g/mol
LogP9.39
Rot. Bonds7

About (2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol

(2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol (PubChem CID 15407895) has the molecular formula C33H60O2Si and a molecular weight of 516.93 g/mol. Its IUPAC name is (2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol.

Molecular Properties

Compound Name(2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol
PubChem CID15407895
Molecular FormulaC33H60O2Si
Molecular Weight516.93 g/mol
Exact Mass516.44
IUPAC Name(2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol
SMILESCC(C)CCC(O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C33H60O2Si/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/h12,22-23,25-30,34H,11,13-21H2,1-10H3/t23-,25-,26-,27+,28-,29-,30?,32-,33+/m1/s1
InChIKeyBZMOREMFSFVJSC-LQBOXHHCSA-N
XLogP9.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.93
LogP ≤ 59.39
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 (2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol?
The IUPAC name of (2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol (CID 15407895) is (2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol.
What is the SMILES notation for (2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol?
The canonical SMILES for (2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol is CC(C)CCC(O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C.
What is the InChIKey of (2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol?
The InChIKey is BZMOREMFSFVJSC-LQBOXHHCSA-N. The full InChI is InChI=1S/C33H60O2Si/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/h12,22-23,25-30,34H,11,13-21H2,1-10H3/t23-,25-,26-,27+,28-,29-,30?,32-,33+/m1/s1.
What are the key properties of (2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol?
(2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol has a molecular weight of 516.93 g/mol, XLogP of 9.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,8R,9R,10S,13R,14R,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]-6-methylheptan-3-ol is sourced from PubChem (CID 15407895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).