methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

C29H48O4 — CID 123741104

IUPACmethyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
SMILESCOC(=O)C12CCC(C(C)O)C1C1CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1CC2
InChIInChI=1S/C29H48O4/c1-17(30)18-9-15-29(25(32)33-6)16-10-20-19(24(18)29)7-8-22-27(20,4)13-11-21-26(2,3)23(31)12-14-28(21,22)5/h17-24,30-31H,7-16H2,1-6H3
InChIKeyIWJWDJLCGKLVEY-UHFFFAOYSA-N
MW460.70 g/mol
LogP5.59
Rot. Bonds2

About methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (PubChem CID 123741104) has the molecular formula C29H48O4 and a molecular weight of 460.70 g/mol. Its IUPAC name is methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

Compound Namemethyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
PubChem CID123741104
Molecular FormulaC29H48O4
Molecular Weight460.70 g/mol
Exact Mass460.36
IUPAC Namemethyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
SMILESCOC(=O)C12CCC(C(C)O)C1C1CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1CC2
InChIInChI=1S/C29H48O4/c1-17(30)18-9-15-29(25(32)33-6)16-10-20-19(24(18)29)7-8-22-27(20,4)13-11-21-26(2,3)23(31)12-14-28(21,22)5/h17-24,30-31H,7-16H2,1-6H3
InChIKeyIWJWDJLCGKLVEY-UHFFFAOYSA-N
XLogP5.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate with MolForge

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Related Compounds

methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 123242882
1-(1-hydroxypropan-2-yl)-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 145495387
methyl (1R,3aS,5bS,9R,10R,11aR)-9,10-dihydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
CID 118403985
ethane;9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid;prop-1-ene
CID 142271880
dimethyl (1R,3aS,5aS,5bR,7aR,11aR,11bR,13aR,13bR)-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a-dicarboxylate
CID 22216201
N-[(4-fluoro-3-methylphenyl)methyl]-9-hydroxy-1,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
CID 145495212
methyl (5bR,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 5319516
methyl (1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
CID 59419534
1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 143815750
(1R,3aR,5bS,9R,11aR)-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 163045538
(1R,3aR,5bS,8R,10S,11aR)-8-(azidomethyl)-10-hydroxy-1-(1-hydroxyethyl)-5b,8,11a-trimethyl-9-oxo-1,2,3,4,5,5a,6,7,7a,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 90154344
[(1R,3aS,5aR,5bS,8S,9R,11aR,11bS,13bR)-8,9-dihydroxy-5b,8,11a-trimethyl-1-propan-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 6917471

Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
The IUPAC name of methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (CID 123741104) is methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.
What is the SMILES notation for methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
The canonical SMILES for methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is COC(=O)C12CCC(C(C)O)C1C1CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1CC2.
What is the InChIKey of methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
The InChIKey is IWJWDJLCGKLVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O4/c1-17(30)18-9-15-29(25(32)33-6)16-10-20-19(24(18)29)7-8-22-27(20,4)13-11-21-26(2,3)23(31)12-14-28(21,22)5/h17-24,30-31H,7-16H2,1-6H3.
What are the key properties of methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?
methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 460.70 g/mol, XLogP of 5.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxy-1-(1-hydroxyethyl)-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 123741104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).