[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

C32H48O6 — CID 122229384

IUPAC[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESC=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@H](O)C[C@]12COC(C)=O)C(C)C
InChIInChI=1S/C32H48O6/c1-18(2)19(3)8-9-20(4)26-12-13-27-25-11-10-23-14-24(35)15-29(38-22(6)34)31(23,7)30(25)28(36)16-32(26,27)17-37-21(5)33/h8-10,18,20,24-30,35-36H,3,11-17H2,1-2,4-7H3/b9-8+/t20-,24-,25+,26-,27+,28-,29+,30-,31-,32+/m1/s1
InChIKeyRRCCIXKJWTWVMT-MZMKDTMVSA-N
MW528.73 g/mol
LogP5.39
Rot. Bonds7

About [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate (PubChem CID 122229384) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
PubChem CID122229384
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESC=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@H](O)C[C@]12COC(C)=O)C(C)C
InChIInChI=1S/C32H48O6/c1-18(2)19(3)8-9-20(4)26-12-13-27-25-11-10-23-14-24(35)15-29(38-22(6)34)31(23,7)30(25)28(36)16-32(26,27)17-37-21(5)33/h8-10,18,20,24-30,35-36H,3,11-17H2,1-2,4-7H3/b9-8+/t20-,24-,25+,26-,27+,28-,29+,30-,31-,32+/m1/s1
InChIKeyRRCCIXKJWTWVMT-MZMKDTMVSA-N
XLogP5.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate with MolForge

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Related Compounds

[(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 163113688
(1S,3R,8S,10R,11R,13S,14S)-3-acetyloxy-1,11-dihydroxy-10-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 50989909
(1S,3R,10R,11R,13S)-1,3,11-trihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 22832238
[1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 74397415
13-(hydroxymethyl)-10-methyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol
CID 72954459
[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-hydroxyethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 11122619
(1S,3R,8S,9S,10R,11R,13S,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-1,3,11-trihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 162988419
ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13R,14S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 166941782
[(1S,3R,8S,9S,10R,13R,14S,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-7,7,7-trifluoro-6-(trifluoromethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57301562
[17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 163011498
(1S,3R,8S,9S,10R,11R,13R,14R,17R)-17-[(1S)-1-[(1R,2S)-2-[(2S)-butan-2-yl]-2-methylcyclopropyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol
CID 162992886
1-[(1S,3R,8R,9R,10R,11R,13R,14R)-1,3,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124905331

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The IUPAC name of [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate (CID 122229384) is [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate.
What is the SMILES notation for [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The canonical SMILES for [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate is C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3[C@H](O)C[C@]12COC(C)=O)C(C)C.
What is the InChIKey of [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
The InChIKey is RRCCIXKJWTWVMT-MZMKDTMVSA-N. The full InChI is InChI=1S/C32H48O6/c1-18(2)19(3)8-9-20(4)26-12-13-27-25-11-10-23-14-24(35)15-29(38-22(6)34)31(23,7)30(25)28(36)16-32(26,27)17-37-21(5)33/h8-10,18,20,24-30,35-36H,3,11-17H2,1-2,4-7H3/b9-8+/t20-,24-,25+,26-,27+,28-,29+,30-,31-,32+/m1/s1.
What are the key properties of [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate?
[(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate has a molecular weight of 528.73 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,8S,9S,10R,11R,13S,14S,17R)-1-acetyloxy-3,11-dihydroxy-10-methyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate is sourced from PubChem (CID 122229384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).