[(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane

C36H70O3Si3 — CID 137324851

IUPAC[(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane
SMILESCC(CCC[C@@H](C)[C@H]1CCC2C3C(O[Si](C)(C)C)C=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)CO[Si](C)(C)C
InChIInChI=1S/C36H70O3Si3/c1-26(25-37-40(5,6)7)15-14-16-27(2)30-17-18-31-34-32(20-22-36(30,31)4)35(3)21-19-29(38-41(8,9)10)23-28(35)24-33(34)39-42(11,12)13/h24,26-27,29-34H,14-23,25H2,1-13H3/t26?,27-,29+,30-,31?,32?,33?,34?,35+,36-/m1/s1
InChIKeyOIKRTDOOOQVHEN-RLMYOOIRSA-N
MW635.21 g/mol
LogP10.91
Rot. Bonds12

About [(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane

[(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane (PubChem CID 137324851) has the molecular formula C36H70O3Si3 and a molecular weight of 635.21 g/mol. Its IUPAC name is [(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane.

Molecular Properties

Compound Name[(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane
PubChem CID137324851
Molecular FormulaC36H70O3Si3
Molecular Weight635.21 g/mol
Exact Mass634.46
IUPAC Name[(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane
SMILESCC(CCC[C@@H](C)[C@H]1CCC2C3C(O[Si](C)(C)C)C=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)CO[Si](C)(C)C
InChIInChI=1S/C36H70O3Si3/c1-26(25-37-40(5,6)7)15-14-16-27(2)30-17-18-31-34-32(20-22-36(30,31)4)35(3)21-19-29(38-41(8,9)10)23-28(35)24-33(34)39-42(11,12)13/h24,26-27,29-34H,14-23,25H2,1-13H3/t26?,27-,29+,30-,31?,32?,33?,34?,35+,36-/m1/s1
InChIKeyOIKRTDOOOQVHEN-RLMYOOIRSA-N
XLogP10.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.21
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane with MolForge

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Related Compounds

[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-7-trimethylsilyloxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 6428012
[(3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15485199
3,7-dimethoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91744694
[(3R,7R,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078507
[(3R,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163078506
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 22211625
(2R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-ol
CID 100979276
(3S,7S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3,7-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124920842
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,7-bis(phenylmethoxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99575635
(7R,8S,9S,10R,13R,14S,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21310513
(3S,7S,8S,9S,10R,13R,14S,17R)-7-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99574688
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125030379

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane?
The IUPAC name of [(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane (CID 137324851) is [(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane.
What is the SMILES notation for [(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane?
The canonical SMILES for [(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane is CC(CCC[C@@H](C)[C@H]1CCC2C3C(O[Si](C)(C)C)C=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)CO[Si](C)(C)C.
What is the InChIKey of [(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane?
The InChIKey is OIKRTDOOOQVHEN-RLMYOOIRSA-N. The full InChI is InChI=1S/C36H70O3Si3/c1-26(25-37-40(5,6)7)15-14-16-27(2)30-17-18-31-34-32(20-22-36(30,31)4)35(3)21-19-29(38-41(8,9)10)23-28(35)24-33(34)39-42(11,12)13/h24,26-27,29-34H,14-23,25H2,1-13H3/t26?,27-,29+,30-,31?,32?,33?,34?,35+,36-/m1/s1.
What are the key properties of [(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane?
[(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane has a molecular weight of 635.21 g/mol, XLogP of 10.91, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-[(3S,10R,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-trimethylsilane is sourced from PubChem (CID 137324851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).