ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate

C29H50O6 — CID 100997744

IUPACethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
SMILESCCOC(=O)[C@H](C)CC[C@H](O)[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C
InChIInChI=1S/C29H50O6/c1-6-35-27(34)16(2)7-10-23(31)17(3)21-14-24(32)26-20-9-8-18-13-19(30)11-12-28(18,4)22(20)15-25(33)29(21,26)5/h16-26,30-33H,6-15H2,1-5H3/t16-,17+,18-,19-,20-,21-,22+,23+,24+,25+,26-,28+,29+/m1/s1
InChIKeyCVTHGWWLXRIUCD-YFXRJVRWSA-N
MW494.71 g/mol
LogP3.92
Rot. Bonds7

About ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate

ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate (PubChem CID 100997744) has the molecular formula C29H50O6 and a molecular weight of 494.71 g/mol. Its IUPAC name is ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate.

Molecular Properties

Compound Nameethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
PubChem CID100997744
Molecular FormulaC29H50O6
Molecular Weight494.71 g/mol
Exact Mass494.36
IUPAC Nameethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
SMILESCCOC(=O)[C@H](C)CC[C@H](O)[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C
InChIInChI=1S/C29H50O6/c1-6-35-27(34)16(2)7-10-23(31)17(3)21-14-24(32)26-20-9-8-18-13-19(30)11-12-28(18,4)22(20)15-25(33)29(21,26)5/h16-26,30-33H,6-15H2,1-5H3/t16-,17+,18-,19-,20-,21-,22+,23+,24+,25+,26-,28+,29+/m1/s1
InChIKeyCVTHGWWLXRIUCD-YFXRJVRWSA-N
XLogP3.92
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate with MolForge

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Related Compounds

ethyl 4-(3,12-dihydroxy-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 3718364
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3,15-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 91474791
ethyl (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 162882585
(2S)-2-[(3S,5S,8S,9R,10S,12R,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 124923708
4-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 45358122
4-[(3R,5R,8R,9S,10S,12S,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162523132
5-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 158724092
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 140609403
(4R)-4-[(3R,9S,12S,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126672053
(4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7000965
(4S)-4-[(3R,5R,8S,9R,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 51411346
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 102170397

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate?
The IUPAC name of ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate (CID 100997744) is ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate.
What is the SMILES notation for ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate?
The canonical SMILES for ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate is CCOC(=O)[C@H](C)CC[C@H](O)[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C.
What is the InChIKey of ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate?
The InChIKey is CVTHGWWLXRIUCD-YFXRJVRWSA-N. The full InChI is InChI=1S/C29H50O6/c1-6-35-27(34)16(2)7-10-23(31)17(3)21-14-24(32)26-20-9-8-18-13-19(30)11-12-28(18,4)22(20)15-25(33)29(21,26)5/h16-26,30-33H,6-15H2,1-5H3/t16-,17+,18-,19-,20-,21-,22+,23+,24+,25+,26-,28+,29+/m1/s1.
What are the key properties of ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate?
ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate has a molecular weight of 494.71 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S,6S)-5-hydroxy-2-methyl-6-[(3R,5R,8R,9S,10S,12S,13R,14S,15S,17R)-3,12,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate is sourced from PubChem (CID 100997744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).