methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate

C26H44O5 — CID 91243060

IUPACmethyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C(O)C4(C(=O)OC)CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H44O5/c1-6-7-15(2)17-8-9-18-20-19(11-12-24(17,18)3)25(4)13-10-16(27)14-26(25,23(30)31-5)22(29)21(20)28/h15-22,27-29H,6-14H2,1-5H3/t15-,16?,17-,18+,19+,20+,21?,22?,24-,25-,26?/m1/s1
InChIKeyGBFIEQLPOOSKTP-NBPTXZHDSA-N
MW436.63 g/mol
LogP3.93
Rot. Bonds4

About methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate

methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate (PubChem CID 91243060) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate.

Molecular Properties

Compound Namemethyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate
PubChem CID91243060
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Namemethyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C(O)C4(C(=O)OC)CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H44O5/c1-6-7-15(2)17-8-9-18-20-19(11-12-24(17,18)3)25(4)13-10-16(27)14-26(25,23(30)31-5)22(29)21(20)28/h15-22,27-29H,6-14H2,1-5H3/t15-,16?,17-,18+,19+,20+,21?,22?,24-,25-,26?/m1/s1
InChIKeyGBFIEQLPOOSKTP-NBPTXZHDSA-N
XLogP3.93
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid
CID 91480733
methyl (8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-17-[(2R)-pentan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate
CID 90829571
methyl (4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-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 14445280
ethyl (4R)-4-[(3R,5S,7R,10R,13R,17R)-3,7-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145403356
methyl (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-3,7-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 142450697
methyl (4R)-4-[(3R,6R,7R,10S,17R)-6-ethyl-3,7-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 121374023
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-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 11102134
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11729485
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 90142459
(2S,5S,8S,9S,10R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262019
methyl (3R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-17-[(2R)-pentan-2-yl]-2,3,4,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-5-carboxylate
CID 123721998
methyl (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-17-[(2R)-pentan-2-yl]-1,2,4,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-5-carboxylate
CID 118038735

Frequently Asked Questions

What is the IUPAC name of methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate?
The IUPAC name of methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate (CID 91243060) is methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate.
What is the SMILES notation for methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate?
The canonical SMILES for methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(O)C(O)C4(C(=O)OC)CC(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate?
The InChIKey is GBFIEQLPOOSKTP-NBPTXZHDSA-N. The full InChI is InChI=1S/C26H44O5/c1-6-7-15(2)17-8-9-18-20-19(11-12-24(17,18)3)25(4)13-10-16(27)14-26(25,23(30)31-5)22(29)21(20)28/h15-22,27-29H,6-14H2,1-5H3/t15-,16?,17-,18+,19+,20+,21?,22?,24-,25-,26?/m1/s1.
What are the key properties of methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate?
methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate has a molecular weight of 436.63 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylate is sourced from PubChem (CID 91243060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).