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

C26H40O4 — CID 118038735

IUPACmethyl (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
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4(C(=O)OC)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40O4/c1-6-7-16(2)18-8-9-19-22-20(11-12-24(18,19)3)25(4)13-10-17(27)14-26(25,15-21(22)28)23(29)30-5/h16,18-20,22H,6-15H2,1-5H3/t16-,18-,19+,20+,22+,24-,25-,26?/m1/s1
InChIKeyYTHWMRVZDTZUGG-BOEOCELXSA-N
MW416.60 g/mol
LogP5.37
Rot. Bonds4

About 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

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 (PubChem CID 118038735) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID118038735
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Namemethyl (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
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4(C(=O)OC)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40O4/c1-6-7-16(2)18-8-9-19-22-20(11-12-24(18,19)3)25(4)13-10-17(27)14-26(25,15-21(22)28)23(29)30-5/h16,18-20,22H,6-15H2,1-5H3/t16-,18-,19+,20+,22+,24-,25-,26?/m1/s1
InChIKeyYTHWMRVZDTZUGG-BOEOCELXSA-N
XLogP5.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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 (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 4-(10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 535378
methyl (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 22833531
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
(3R,5S,7S,8R,9S,10S,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-diol;(3R,5S,7R,8R,9S,10S,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-diol;(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-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;(5R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 158150752
(5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101372233
[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 3903702
methyl (4R)-4-[(3R,5S,10S,13R)-3,10,13-trimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59799027
methyl (4R)-4-(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
CID 144967382
methyl 4-[(3R,5S,8R,9S,10S,13R,14S)-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
CID 138656276
methyl (4R)-4-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-7-acetyloxy-6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145177700

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4(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)-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?
The InChIKey is YTHWMRVZDTZUGG-BOEOCELXSA-N. The full InChI is InChI=1S/C26H40O4/c1-6-7-16(2)18-8-9-19-22-20(11-12-24(18,19)3)25(4)13-10-17(27)14-26(25,15-21(22)28)23(29)30-5/h16,18-20,22H,6-15H2,1-5H3/t16-,18-,19+,20+,22+,24-,25-,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 416.60 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118038735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).