methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C27H44O3 — CID 89434152

IUPACmethyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1=CC[C@H]2[C@@H]3C[C@@H](C)[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O3/c1-17(7-10-24(28)30-6)20-8-9-21-19-15-18(2)23-16-25(3,29)13-14-27(23,5)22(19)11-12-26(20,21)4/h8,17-19,21-23,29H,7,9-16H2,1-6H3/t17-,18-,19+,21+,22+,23-,25+,26-,27-/m1/s1
InChIKeyPNWOTKWFIVMBBA-BLOSIFPISA-N
MW416.65 g/mol
LogP6.15
Rot. Bonds4

About methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 89434152) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID89434152
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Namemethyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)C1=CC[C@H]2[C@@H]3C[C@@H](C)[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44O3/c1-17(7-10-24(28)30-6)20-8-9-21-19-15-18(2)23-16-25(3,29)13-14-27(23,5)22(19)11-12-26(20,21)4/h8,17-19,21-23,29H,7,9-16H2,1-6H3/t17-,18-,19+,21+,22+,23-,25+,26-,27-/m1/s1
InChIKeyPNWOTKWFIVMBBA-BLOSIFPISA-N
XLogP6.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl 4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 155082591
methyl 4-(3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 23540045
methyl 4-[(3R,5S,6S)-3,6,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58666296
methyl 4-(3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 77398033
methyl (4R)-4-[(3R,6S,10R,13R)-6-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158313933
(3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
CID 118545539
methyl (4R)-4-[(6S,10R,13R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 134843594
methyl (4S)-4-[(3S,5S,6S,8R,9R,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11897851
methyl (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428124
methyl 4-[(3R,5R,6R)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6430339
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 54414146
[(2S)-2-[(3S,5S,6S,8R,9S,10R,13S,14S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 25112327

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 89434152) is methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)C1=CC[C@H]2[C@@H]3C[C@@H](C)[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is PNWOTKWFIVMBBA-BLOSIFPISA-N. The full InChI is InChI=1S/C27H44O3/c1-17(7-10-24(28)30-6)20-8-9-21-19-15-18(2)23-16-25(3,29)13-14-27(23,5)22(19)11-12-26(20,21)4/h8,17-19,21-23,29H,7,9-16H2,1-6H3/t17-,18-,19+,21+,22+,23-,25+,26-,27-/m1/s1.
What are the key properties of methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 416.65 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3S,5R,6R,8R,9S,10S,13S,14S)-3-hydroxy-3,6,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 89434152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).