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

C34H62O4Si2 — CID 91749499

IUPACmethyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
SMILESCOC(=O)C(C)CCC[C@@H](C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4=CCCC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C
InChIInChI=1S/C34H62O4Si2/c1-23(15-14-16-24(2)32(35)36-5)26-18-19-27-31-28(22-30(34(26,27)4)38-40(9,10)11)33(3)20-13-12-17-25(33)21-29(31)37-39(6,7)8/h17,23-24,26-31H,12-16,18-22H2,1-11H3/t23-,24?,26-,27?,28?,29?,30+,31?,33+,34-/m1/s1
InChIKeyWGNLRMKQRYFUJN-DIDRKBJVSA-N
MW591.04 g/mol
LogP9.23
Rot. Bonds10

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

methyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate (PubChem CID 91749499) has the molecular formula C34H62O4Si2 and a molecular weight of 591.04 g/mol. Its IUPAC name is methyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate.

Molecular Properties

Compound Namemethyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
PubChem CID91749499
Molecular FormulaC34H62O4Si2
Molecular Weight591.04 g/mol
Exact Mass590.42
IUPAC Namemethyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
SMILESCOC(=O)C(C)CCC[C@@H](C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4=CCCC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C
InChIInChI=1S/C34H62O4Si2/c1-23(15-14-16-24(2)32(35)36-5)26-18-19-27-31-28(22-30(34(26,27)4)38-40(9,10)11)33(3)20-13-12-17-25(33)21-29(31)37-39(6,7)8/h17,23-24,26-31H,12-16,18-22H2,1-11H3/t23-,24?,26-,27?,28?,29?,30+,31?,33+,34-/m1/s1
InChIKeyWGNLRMKQRYFUJN-DIDRKBJVSA-N
XLogP9.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.04
LogP ≤ 59.23
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 (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate with MolForge

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Related Compounds

Cholesteryl palmitate
CID 246520
Cholesteryl Linoleate
CID 5287939
Cholesteryl stearate
CID 118246
Cholesteryl Oleate
CID 5283632
Cholesteryl myristate
CID 99486
Cholesteryl linolenate
CID 6436907
Cholesteryl laurate
CID 102182
Cholesteryl Nonanoate
CID 2723614
Cholesteryl decanoate
CID 10053034
Cholest-5-en-3-yl decanoate
CID 4225619
20:3 Cholesteryl ester
CID 14274976
Cholesteryl caprylate
CID 102015

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate?
The IUPAC name of methyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate (CID 91749499) is methyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate.
What is the SMILES notation for methyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate?
The canonical SMILES for methyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate is COC(=O)C(C)CCC[C@@H](C)[C@H]1CCC2C3C(O[Si](C)(C)C)CC4=CCCC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C.
What is the InChIKey of methyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate?
The InChIKey is WGNLRMKQRYFUJN-DIDRKBJVSA-N. The full InChI is InChI=1S/C34H62O4Si2/c1-23(15-14-16-24(2)32(35)36-5)26-18-19-27-31-28(22-30(34(26,27)4)38-40(9,10)11)33(3)20-13-12-17-25(33)21-29(31)37-39(6,7)8/h17,23-24,26-31H,12-16,18-22H2,1-11H3/t23-,24?,26-,27?,28?,29?,30+,31?,33+,34-/m1/s1.
What are the key properties of methyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate?
methyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate has a molecular weight of 591.04 g/mol, XLogP of 9.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-[(7R,10R,12S,13R,17R)-10,13-dimethyl-7,12-bis(trimethylsilyloxy)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate is sourced from PubChem (CID 91749499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).