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

C26H42O5 — CID 123721998

IUPACmethyl (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
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4(C(=O)OC)C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C26H42O5/c1-6-7-15(2)17-8-9-18-22-19(12-21(29)25(17,18)4)24(3)11-10-16(27)13-26(24,14-20(22)28)23(30)31-5/h15-19,21-22,27,29H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,21+,22+,24-,25-,26?/m1/s1
InChIKeyKRTMTCOXPMMVRW-PWJAEVOGSA-N
MW434.62 g/mol
LogP4.14
Rot. Bonds4

About 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

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 (PubChem CID 123721998) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID123721998
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Namemethyl (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
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4(C(=O)OC)C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C26H42O5/c1-6-7-15(2)17-8-9-18-22-19(12-21(29)25(17,18)4)24(3)11-10-16(27)13-26(24,14-20(22)28)23(30)31-5/h15-19,21-22,27,29H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,21+,22+,24-,25-,26?/m1/s1
InChIKeyKRTMTCOXPMMVRW-PWJAEVOGSA-N
XLogP4.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-3,12-dihydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 159877940
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
methyl (4R)-4-[(3R,5S,6S,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,12-dihydroxy-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
CID 138958086
(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
(4R)-4-[(3R,5S,7R,8R,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 118855414
(6R)-6-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 5284225
(6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one
CID 130210396
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
(3R,10S,12S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 158173224
(3R,5S,7R,8R,10S,12S,13R,14S,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-3,7,12-triol
CID 170259735
(3R,5S,8R,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-3,7,12-triol
CID 91068348

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4(C(=O)OC)C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of 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?
The InChIKey is KRTMTCOXPMMVRW-PWJAEVOGSA-N. The full InChI is InChI=1S/C26H42O5/c1-6-7-15(2)17-8-9-18-22-19(12-21(29)25(17,18)4)24(3)11-10-16(27)13-26(24,14-20(22)28)23(30)31-5/h15-19,21-22,27,29H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,21+,22+,24-,25-,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 434.62 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123721998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).