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

C29H42O12 — CID 99575305

IUPAC[(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@@]12[C@@H]3[C@@H](CC[C@@]1(O)C[C@@H](OC(C)=O)C[C@@H]2OC(C)=O)[C@]1(O)CC[C@H](C(=O)CO)[C@@]1(C)C[C@H]3OC(C)=O
InChIInChI=1S/C29H42O12/c1-15(31)38-14-28-24(41-18(4)34)10-19(39-16(2)32)11-27(28,36)8-6-21-25(28)23(40-17(3)33)12-26(5)20(22(35)13-30)7-9-29(21,26)37/h19-21,23-25,30,36-37H,6-14H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28+,29+/m0/s1
InChIKeySSLYMDNKVJXOQX-SCDSESHRSA-N
MW582.64 g/mol
LogP0.99
Rot. Bonds7

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

[(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 99575305) has the molecular formula C29H42O12 and a molecular weight of 582.64 g/mol. Its IUPAC name is [(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID99575305
Molecular FormulaC29H42O12
Molecular Weight582.64 g/mol
Exact Mass582.27
IUPAC Name[(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCC(=O)OC[C@@]12[C@@H]3[C@@H](CC[C@@]1(O)C[C@@H](OC(C)=O)C[C@@H]2OC(C)=O)[C@]1(O)CC[C@H](C(=O)CO)[C@@]1(C)C[C@H]3OC(C)=O
InChIInChI=1S/C29H42O12/c1-15(31)38-14-28-24(41-18(4)34)10-19(39-16(2)32)11-27(28,36)8-6-21-25(28)23(40-17(3)33)12-26(5)20(22(35)13-30)7-9-29(21,26)37/h19-21,23-25,30,36-37H,6-14H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28+,29+/m0/s1
InChIKeySSLYMDNKVJXOQX-SCDSESHRSA-N
XLogP0.99
TPSA182.96 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 99575307
ethyl (1S,3R,5S,8R,9R,10R,11R,13R,14S,17R)-1,3,11-triacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 125029977
ethyl (1S,11R)-1,3,11-triacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 45044760
[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17S)-1,11-diacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 10417951
(1S,3R,5R,8R,9S,10R,11R,13R,14R,17S)-3,11-diacetyloxy-10-(acetyloxymethyl)-1,5,14-trihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 99574374
[1,3,11-triacetyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 3295634
[(1S,3S,5R,8S,9R,10R,11R,13R,14S,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 124920494
[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,11-diacetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methoxybenzoate
CID 24805307
[2-[3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 4624157
methyl (3R,5R,8R,9S,10R,13R,14R,17S)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571308
methyl (3S,5R,8S,9R,10R,13R,14S,17R)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 124911253
[(1R,2S,5S,9R,11R,12S,13R,14R,16S,18S)-11,14-diacetyloxy-2,18-dihydroxy-6-oxo-16-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-13-pentacyclo[10.8.0.02,9.05,9.013,18]icosanyl]methyl acetate
CID 11072801

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 99575305) is [(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is CC(=O)OC[C@@]12[C@@H]3[C@@H](CC[C@@]1(O)C[C@@H](OC(C)=O)C[C@@H]2OC(C)=O)[C@]1(O)CC[C@H](C(=O)CO)[C@@]1(C)C[C@H]3OC(C)=O.
What is the InChIKey of [(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is SSLYMDNKVJXOQX-SCDSESHRSA-N. The full InChI is InChI=1S/C29H42O12/c1-15(31)38-14-28-24(41-18(4)34)10-19(39-16(2)32)11-27(28,36)8-6-21-25(28)23(40-17(3)33)12-26(5)20(22(35)13-30)7-9-29(21,26)37/h19-21,23-25,30,36-37H,6-14H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28+,29+/m0/s1.
What are the key properties of [(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
[(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 582.64 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,3,11-triacetyloxy-5,14-dihydroxy-17-(2-hydroxyacetyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 99575305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).