methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C25H40O4 — CID 114986734

IUPACmethyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C=C(O)C(O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)18-8-9-19-17-7-6-16-13-21(26)22(27)14-25(16,3)20(17)11-12-24(18,19)2/h13,15-20,22,26-27H,5-12,14H2,1-4H3/t15-,16?,17+,18-,19+,20+,22?,24-,25+/m1/s1
InChIKeyZLXLJODDVLVXBM-VFXHWLBXSA-N
MW404.59 g/mol
LogP5.26
Rot. Bonds4

About methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 114986734) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID114986734
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Namemethyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C=C(O)C(O)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)18-8-9-19-17-7-6-16-13-21(26)22(27)14-25(16,3)20(17)11-12-24(18,19)2/h13,15-20,22,26-27H,5-12,14H2,1-4H3/t15-,16?,17+,18-,19+,20+,22?,24-,25+/m1/s1
InChIKeyZLXLJODDVLVXBM-VFXHWLBXSA-N
XLogP5.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3-hydroxy-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 126640718
methyl (4R)-4-[(8R,9S,10S,13R,14S)-3-hydroxy-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 58463084
methyl (4S)-4-[(3S,5S,6S,8R,9R,10R,13R,14S,17R)-3,6-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 11897851
methyl (4R)-4-[(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 167344834
methyl (4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 14237015
methyl (4R)-4-[(2S,5R,7R,11R,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoate
CID 140901429
methyl (4R)-4-[(3R,6S,10R,13R)-6-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158313933
ethane;methyl (4R)-4-(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 145213930
methyl 4-[(5R,8R,9S,10S,13R,14S)-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 59188316
(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid;methyl (4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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 167556503
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-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 7056814
methyl 4-[(5R,10S,13R)-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 18869233

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 114986734) is methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C=C(O)C(O)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is ZLXLJODDVLVXBM-VFXHWLBXSA-N. The full InChI is InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)18-8-9-19-17-7-6-16-13-21(26)22(27)14-25(16,3)20(17)11-12-24(18,19)2/h13,15-20,22,26-27H,5-12,14H2,1-4H3/t15-,16?,17+,18-,19+,20+,22?,24-,25+/m1/s1.
What are the key properties of methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 404.59 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 114986734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).