(4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid

C26H40O6 — CID 7173498

IUPAC(4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid
SMILESC[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4CC5(CC[C@]4(C)[C@@H]3CC(=O)[C@@]21C)OCCO5
InChIInChI=1S/C26H40O6/c1-15(4-7-22(29)30)17-5-6-18-23-19(13-21(28)25(17,18)3)24(2)8-9-26(31-10-11-32-26)14-16(24)12-20(23)27/h15-20,23,27H,4-14H2,1-3H3,(H,29,30)/t15-,16+,17+,18+,19+,20+,23-,24-,25+/m0/s1
InChIKeyJWXLODGLIDCCPA-XRXVWPITSA-N
MW448.60 g/mol
LogP4.04
Rot. Bonds4

About (4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid

(4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid (PubChem CID 7173498) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid
PubChem CID7173498
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid
SMILESC[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4CC5(CC[C@]4(C)[C@@H]3CC(=O)[C@@]21C)OCCO5
InChIInChI=1S/C26H40O6/c1-15(4-7-22(29)30)17-5-6-18-23-19(13-21(28)25(17,18)3)24(2)8-9-26(31-10-11-32-26)14-16(24)12-20(23)27/h15-20,23,27H,4-14H2,1-3H3,(H,29,30)/t15-,16+,17+,18+,19+,20+,23-,24-,25+/m0/s1
InChIKeyJWXLODGLIDCCPA-XRXVWPITSA-N
XLogP4.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid with MolForge

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Related Compounds

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 129106820
(4R)-4-[(7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 135057504
(4R)-4-[(8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 102115435
(4R)-4-[(3S,5S,7R,10S,13R)-3-amino-7-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 10024268
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 177105522
methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate
CID 71750349
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 20825145
(5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
CID 154627034
(5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
CID 142092230
(10S,13R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
CID 142092235
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283928
(4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 141204729

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid?
The IUPAC name of (4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid (CID 7173498) is (4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid.
What is the SMILES notation for (4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid?
The canonical SMILES for (4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid is C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4CC5(CC[C@]4(C)[C@@H]3CC(=O)[C@@]21C)OCCO5.
What is the InChIKey of (4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid?
The InChIKey is JWXLODGLIDCCPA-XRXVWPITSA-N. The full InChI is InChI=1S/C26H40O6/c1-15(4-7-22(29)30)17-5-6-18-23-19(13-21(28)25(17,18)3)24(2)8-9-26(31-10-11-32-26)14-16(24)12-20(23)27/h15-20,23,27H,4-14H2,1-3H3,(H,29,30)/t15-,16+,17+,18+,19+,20+,23-,24-,25+/m0/s1.
What are the key properties of (4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid?
(4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid has a molecular weight of 448.60 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid is sourced from PubChem (CID 7173498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).