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

C34H64O5Si3 — CID 91749245

IUPACmethyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4=C[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C
InChIInChI=1S/C34H64O5Si3/c1-23(14-17-31(35)36-4)26-15-16-27-32-28(22-30(34(26,27)3)39-42(11,12)13)33(2)19-18-25(37-40(5,6)7)20-24(33)21-29(32)38-41(8,9)10/h20,23,25-30,32H,14-19,21-22H2,1-13H3/t23-,25+,26-,27?,28?,29?,30+,32?,33+,34-/m1/s1
InChIKeyQVMBQRVPUGQSMQ-LFWRYPSUSA-N
MW637.14 g/mol
LogP9.03
Rot. Bonds10

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

methyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 91749245) has the molecular formula C34H64O5Si3 and a molecular weight of 637.14 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID91749245
Molecular FormulaC34H64O5Si3
Molecular Weight637.14 g/mol
Exact Mass636.41
IUPAC Namemethyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4=C[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C
InChIInChI=1S/C34H64O5Si3/c1-23(14-17-31(35)36-4)26-15-16-27-32-28(22-30(34(26,27)3)39-42(11,12)13)33(2)19-18-25(37-40(5,6)7)20-24(33)21-29(32)38-41(8,9)10/h20,23,25-30,32H,14-19,21-22H2,1-13H3/t23-,25+,26-,27?,28?,29?,30+,32?,33+,34-/m1/s1
InChIKeyQVMBQRVPUGQSMQ-LFWRYPSUSA-N
XLogP9.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.14
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 91749245) is methyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4=C[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C.
What is the InChIKey of methyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is QVMBQRVPUGQSMQ-LFWRYPSUSA-N. The full InChI is InChI=1S/C34H64O5Si3/c1-23(14-17-31(35)36-4)26-15-16-27-32-28(22-30(34(26,27)3)39-42(11,12)13)33(2)19-18-25(37-40(5,6)7)20-24(33)21-29(32)38-41(8,9)10/h20,23,25-30,32H,14-19,21-22H2,1-13H3/t23-,25+,26-,27?,28?,29?,30+,32?,33+,34-/m1/s1.
What are the key properties of methyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 637.14 g/mol, XLogP of 9.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3S,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 91749245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).