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

C31H56O4Si2 — CID 91749351

IUPACmethyl (4R)-4-[(3S,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C
InChIInChI=1S/C31H56O4Si2/c1-21(11-16-29(32)33-4)25-14-15-26-24-13-12-22-19-23(34-36(5,6)7)17-18-30(22,2)27(24)20-28(31(25,26)3)35-37(8,9)10/h12,21,23-28H,11,13-20H2,1-10H3/t21-,23+,24?,25-,26?,27?,28+,30+,31-/m1/s1
InChIKeyDCHCBDDKWVQOSX-MWDFQOIGSA-N
MW548.96 g/mol
LogP8.20
Rot. Bonds8

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

methyl (4R)-4-[(3S,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 91749351) has the molecular formula C31H56O4Si2 and a molecular weight of 548.96 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3S,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID91749351
Molecular FormulaC31H56O4Si2
Molecular Weight548.96 g/mol
Exact Mass548.37
IUPAC Namemethyl (4R)-4-[(3S,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C
InChIInChI=1S/C31H56O4Si2/c1-21(11-16-29(32)33-4)25-14-15-26-24-13-12-22-19-23(34-36(5,6)7)17-18-30(22,2)27(24)20-28(31(25,26)3)35-37(8,9)10/h12,21,23-28H,11,13-20H2,1-10H3/t21-,23+,24?,25-,26?,27?,28+,30+,31-/m1/s1
InChIKeyDCHCBDDKWVQOSX-MWDFQOIGSA-N
XLogP8.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.96
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(3S,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-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,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3S,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 91749351) is methyl (4R)-4-[(3S,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3S,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3S,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CCC2C3CC=C4C[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,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is DCHCBDDKWVQOSX-MWDFQOIGSA-N. The full InChI is InChI=1S/C31H56O4Si2/c1-21(11-16-29(32)33-4)25-14-15-26-24-13-12-22-19-23(34-36(5,6)7)17-18-30(22,2)27(24)20-28(31(25,26)3)35-37(8,9)10/h12,21,23-28H,11,13-20H2,1-10H3/t21-,23+,24?,25-,26?,27?,28+,30+,31-/m1/s1.
What are the key properties of methyl (4R)-4-[(3S,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3S,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 548.96 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3S,10R,12S,13R,17R)-10,13-dimethyl-3,12-bis(trimethylsilyloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 91749351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).