(4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C26H40O5 — CID 134546556

IUPAC(4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC/C=C1/C(=O)[C@@H]2[C@H](CC[C@]3(OC)C([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C26H40O5/c1-5-17-21-14-16(27)10-12-25(21,3)19-11-13-26(31-4)18(15(2)6-9-22(28)29)7-8-20(26)23(19)24(17)30/h5,15-16,18-21,23,27H,6-14H2,1-4H3,(H,28,29)/b17-5+/t15-,16-,18?,19+,20+,21+,23-,25-,26+/m1/s1
InChIKeyYAXHHEDWVJURTM-SOLRIPIPSA-N
MW432.60 g/mol
LogP4.62
Rot. Bonds5

About (4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 134546556) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID134546556
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name(4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC/C=C1/C(=O)[C@@H]2[C@H](CC[C@]3(OC)C([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C26H40O5/c1-5-17-21-14-16(27)10-12-25(21,3)19-11-13-26(31-4)18(15(2)6-9-22(28)29)7-8-20(26)23(19)24(17)30/h5,15-16,18-21,23,27H,6-14H2,1-4H3,(H,28,29)/b17-5+/t15-,16-,18?,19+,20+,21+,23-,25-,26+/m1/s1
InChIKeyYAXHHEDWVJURTM-SOLRIPIPSA-N
XLogP4.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Related Compounds

4-[(3R,6E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 145341183
(4R)-4-[(3R,10R,13R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 173478014
benzyl (4R)-4-[(3R,5R,6E,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118992207
benzyl 4-[(6E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 155906865
methyl (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 140795986
(4R)-4-[(3R,5R,6E,10R,13R)-6-ethylidene-10,13-dimethyl-3-(oxan-2-yloxy)-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154685110
(4R)-4-[(3S,6Z)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 142307993
methyl (4R)-4-[(5R,6Z,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170113341
(4R)-4-[(3R,5R,8S,10R,13R,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,8R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;methane;methyl (4R)-4-[(3R,5R,8S,10R,13R,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5S,8R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,5S,8S,10S,13R,17R)-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 160940447
ethyl (4R)-4-[(3R,6Z)-6-ethylidene-3,10,13-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 153329171
methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 167224148
(4R)-4-[(6E,8R,9S,13R,17R)-6-ethylidene-10,13,15-trimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163909808

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 134546556) is (4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C/C=C1/C(=O)[C@@H]2[C@H](CC[C@]3(OC)C([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of (4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is YAXHHEDWVJURTM-SOLRIPIPSA-N. The full InChI is InChI=1S/C26H40O5/c1-5-17-21-14-16(27)10-12-25(21,3)19-11-13-26(31-4)18(15(2)6-9-22(28)29)7-8-20(26)23(19)24(17)30/h5,15-16,18-21,23,27H,6-14H2,1-4H3,(H,28,29)/b17-5+/t15-,16-,18?,19+,20+,21+,23-,25-,26+/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 432.60 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,6E,8R,9S,10R,13S,14S)-6-ethylidene-3-hydroxy-13-methoxy-10-methyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 134546556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).