[(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

C31H44O6 — CID 67852959

IUPAC[(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCOCC(C)[C@H]1CC[C@H]2[C@@H]3C=CC4(O)CC(OC(=O)c5ccccc5)C(OC)C(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H44O6/c1-19(18-35-4)22-11-12-23-21-13-16-31(34)17-25(37-28(33)20-9-7-6-8-10-20)26(36-5)27(32)30(31,3)24(21)14-15-29(22,23)2/h6-10,13,16,19,21-27,32,34H,11-12,14-15,17-18H2,1-5H3/t19?,21-,22+,23-,24-,25?,26?,27?,29+,30-,31?/m0/s1
InChIKeyVUTHEAZTJABIOT-DZDWDONYSA-N
MW512.69 g/mol
LogP4.64
Rot. Bonds6

About [(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 67852959) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is [(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID67852959
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name[(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILESCOCC(C)[C@H]1CC[C@H]2[C@@H]3C=CC4(O)CC(OC(=O)c5ccccc5)C(OC)C(O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H44O6/c1-19(18-35-4)22-11-12-23-21-13-16-31(34)17-25(37-28(33)20-9-7-6-8-10-20)26(36-5)27(32)30(31,3)24(21)14-15-29(22,23)2/h6-10,13,16,19,21-27,32,34H,11-12,14-15,17-18H2,1-5H3/t19?,21-,22+,23-,24-,25?,26?,27?,29+,30-,31?/m0/s1
InChIKeyVUTHEAZTJABIOT-DZDWDONYSA-N
XLogP4.64
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.69
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 59979212
[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 70991637
[(1S,3S,5S,8S,9S,10S,13S,14S,17S)-5-hydroxy-17-(1-hydroxyethyl)-1-methoxycarbonyloxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 15166455
[(8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-1-hydroxy-10,13-dimethyl-1-(methylcarbamoyloxy)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 57044326
[(3S,8S,9S,10S,13S,14S,17S)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 70167439
[(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 70167438
[(1R,2R,5R,7R,9S,10S,11S,12R,15S,16R)-10-hydroxy-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125031557
[(1R,2R,5S,7R,9S,10S,11R,12R,15S,16S)-10-hydroxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125035391
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 139613266
(1S,3S,5S,8S,9S,10S,13S,14S,17R)-17-(1,1-dimethoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,3,5-triol
CID 57085412
[(5S,7R)-17-[(E,2R)-7-ethoxy-7-oxohept-5-en-2-yl]-3,10,13-trimethyl-3-propoxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 170064967
[(3S,7S,8R,9R,10R,13R,14R,17S)-7-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125030379

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 67852959) is [(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is COCC(C)[C@H]1CC[C@H]2[C@@H]3C=CC4(O)CC(OC(=O)c5ccccc5)C(OC)C(O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is VUTHEAZTJABIOT-DZDWDONYSA-N. The full InChI is InChI=1S/C31H44O6/c1-19(18-35-4)22-11-12-23-21-13-16-31(34)17-25(37-28(33)20-9-7-6-8-10-20)26(36-5)27(32)30(31,3)24(21)14-15-29(22,23)2/h6-10,13,16,19,21-27,32,34H,11-12,14-15,17-18H2,1-5H3/t19?,21-,22+,23-,24-,25?,26?,27?,29+,30-,31?/m0/s1.
What are the key properties of [(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 512.69 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10S,13S,14S,17R)-1,5-dihydroxy-2-methoxy-17-(1-methoxypropan-2-yl)-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 67852959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).