(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol

C33H60O2Si — CID 11763027

IUPAC(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol
SMILESC[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H60O2Si/c1-23(22-35-36(8,9)31(3,4)5)11-10-12-24(2)28-15-16-29-27-14-13-25-21-26(34)17-19-32(25,6)30(27)18-20-33(28,29)7/h13,23-24,26-30,34H,10-12,14-22H2,1-9H3/t23-,24-,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyXYWHMUMZWRVAKB-IBLCNEPOSA-N
MW516.93 g/mol
LogP9.39
Rot. Bonds8

About (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol (PubChem CID 11763027) has the molecular formula C33H60O2Si and a molecular weight of 516.93 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol
PubChem CID11763027
Molecular FormulaC33H60O2Si
Molecular Weight516.93 g/mol
Exact Mass516.44
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol
SMILESC[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H60O2Si/c1-23(22-35-36(8,9)31(3,4)5)11-10-12-24(2)28-15-16-29-27-14-13-25-21-26(34)17-19-32(25,6)30(27)18-20-33(28,29)7/h13,23-24,26-30,34H,10-12,14-22H2,1-9H3/t23-,24-,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKeyXYWHMUMZWRVAKB-IBLCNEPOSA-N
XLogP9.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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 (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol with MolForge

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Related Compounds

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Methandriol
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7-Dehydrocholesterol
CID 439423
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7Alpha-Hydroxycholesterol
CID 107722
7Beta-Hydroxycholesterol
CID 473141

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol (CID 11763027) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol is C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol?
The InChIKey is XYWHMUMZWRVAKB-IBLCNEPOSA-N. The full InChI is InChI=1S/C33H60O2Si/c1-23(22-35-36(8,9)31(3,4)5)11-10-12-24(2)28-15-16-29-27-14-13-25-21-26(34)17-19-32(25,6)30(27)18-20-33(28,29)7/h13,23-24,26-30,34H,10-12,14-22H2,1-9H3/t23-,24-,26+,27+,28-,29+,30+,32+,33-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol?
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol has a molecular weight of 516.93 g/mol, XLogP of 9.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-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-ol is sourced from PubChem (CID 11763027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).