[(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate

C29H46O6 — CID 11591262

IUPAC[(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-25(32)24(31)26(16(2)33-27)34-17(3)30/h6,16,18-27,31-32H,1,7-15H2,2-5H3/t16-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28+,29-/m0/s1
InChIKeyXHFQDTZKGBATQN-SFGOGQATSA-N
MW490.68 g/mol
LogP4.61
Rot. Bonds4

About [(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate

[(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 11591262) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID11591262
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name[(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H46O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-25(32)24(31)26(16(2)33-27)34-17(3)30/h6,16,18-27,31-32H,1,7-15H2,2-5H3/t16-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28+,29-/m0/s1
InChIKeyXHFQDTZKGBATQN-SFGOGQATSA-N
XLogP4.61
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] 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

[6-[(17-ethenyl-10-formyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 73007790
[(3S,5S,8S,9S,10R,13R,14S,17R)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-17-ethenyl-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 11620917
(17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 74051506
[(2S,3R,4S,5S,6R)-2-[[(3R,8R,9R,10S,13S,14R,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 162899481
methyl (E)-3-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate
CID 10392011
ethyl (E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoate
CID 10372590
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 102308319
6-[[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91691422
[(1S,2R,3R,4R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17S)-17-ethenyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2,3-dihydroxy-4-methylcyclohexyl] acetate
CID 162857227
[(3R,5R,8R,9S,10S,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10545349
1-[3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163022777

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate (CID 11591262) is [(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate is C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is XHFQDTZKGBATQN-SFGOGQATSA-N. The full InChI is InChI=1S/C29H46O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-25(32)24(31)26(16(2)33-27)34-17(3)30/h6,16,18-27,31-32H,1,7-15H2,2-5H3/t16-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28+,29-/m0/s1.
What are the key properties of [(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 490.68 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5S,6R)-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 11591262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).