methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate

C28H42O6 — CID 129448903

IUPACmethyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
SMILESCOC(=O)C[C@@H](C)[C@@H]1CCC2=C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C
InChIInChI=1S/C28H42O6/c1-16(13-26(31)32-6)22-9-10-23-21-8-7-19-14-20(33-17(2)29)11-12-27(19,4)24(21)15-25(28(22,23)5)34-18(3)30/h16,19-20,22,24-25H,7-15H2,1-6H3/t16-,19-,20-,22+,24-,25+,27+,28-/m1/s1
InChIKeyQKNHNHZJMQSAHF-USKQFBCOSA-N
MW474.64 g/mol
LogP5.38
Rot. Bonds5

About methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate

methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 129448903) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
PubChem CID129448903
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Namemethyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
SMILESCOC(=O)C[C@@H](C)[C@@H]1CCC2=C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C
InChIInChI=1S/C28H42O6/c1-16(13-26(31)32-6)22-9-10-23-21-8-7-19-14-20(33-17(2)29)11-12-27(19,4)24(21)15-25(28(22,23)5)34-18(3)30/h16,19-20,22,24-25H,7-15H2,1-6H3/t16-,19-,20-,22+,24-,25+,27+,28-/m1/s1
InChIKeyQKNHNHZJMQSAHF-USKQFBCOSA-N
XLogP5.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate with MolForge

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Related Compounds

[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363425
methyl (3R)-3-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 101282072
[(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125032665
methyl (3R)-3-[(3R,5S,6R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-6-ethyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 126749512
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99597645
methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,17R)-3,12-diacetyloxy-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 46830448
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-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 125030331
methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 71579854
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99565760
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 94858196
methyl (4S)-4-[(3R,5S,7R,8S,9S,10R,13R,14R,17S)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 129448894
[(5S,9R,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67830004

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The IUPAC name of methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (CID 129448903) is methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.
What is the SMILES notation for methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The canonical SMILES for methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is COC(=O)C[C@@H](C)[C@@H]1CCC2=C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]21C.
What is the InChIKey of methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The InChIKey is QKNHNHZJMQSAHF-USKQFBCOSA-N. The full InChI is InChI=1S/C28H42O6/c1-16(13-26(31)32-6)22-9-10-23-21-8-7-19-14-20(33-17(2)29)11-12-27(19,4)24(21)15-25(28(22,23)5)34-18(3)30/h16,19-20,22,24-25H,7-15H2,1-6H3/t16-,19-,20-,22+,24-,25+,27+,28-/m1/s1.
What are the key properties of methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 474.64 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 129448903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).