[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane

C36H72O3Si3 — CID 91753148

About [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane

[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane (PubChem CID 91753148) has the molecular formula C36H72O3Si3 and a molecular weight of 637.23 g/mol. Its IUPAC name is [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane.

Molecular Properties

• Compound Name: [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane
• PubChem CID: 91753148
• Molecular Formula: C36H72O3Si3
• Molecular Weight: 637.23 g/mol
• Exact Mass: 636.48
• IUPAC Name: [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane
• SMILES: CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)C[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C
• InChI: InChI=1S/C36H72O3Si3/c1-25(2)16-15-17-26(3)29-18-19-30-34-31(24-33(36(29,30)5)39-42(12,13)14)35(4)21-20-28(37-40(6,7)8)22-27(35)23-32(34)38-41(9,10)11/h25-34H,15-24H2,1-14H3/t26?,27-,28-,29-,30+,31+,32-,33+,34+,35+,36-/m1/s1
• InChIKey: YKRYUGIYGGLKAS-IZEHDWDTSA-N
• XLogP: 10.99
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.23
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane?

The IUPAC name of [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane (CID 91753148) is [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane.

What is the SMILES notation for [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane?

The canonical SMILES for [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane is CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3[C@H](O[Si](C)(C)C)C[C@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@]12C.

What is the InChIKey of [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane?

The InChIKey is YKRYUGIYGGLKAS-IZEHDWDTSA-N. The full InChI is InChI=1S/C36H72O3Si3/c1-25(2)16-15-17-26(3)29-18-19-30-34-31(24-33(36(29,30)5)39-42(12,13)14)35(4)21-20-28(37-40(6,7)8)22-27(35)23-32(34)38-41(9,10)11/h25-34H,15-24H2,1-14H3/t26?,27-,28-,29-,30+,31+,32-,33+,34+,35+,36-/m1/s1.

What are the key properties of [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane?

[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane has a molecular weight of 637.23 g/mol, XLogP of 10.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy-trimethylsilane is sourced from PubChem (CID 91753148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).