(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one

C26H42O3 — CID 153251653

IUPAC(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C(C)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC)C[C@@H]12
InChIInChI=1S/C26H42O3/c1-7-18-22-14-17(29-6)10-12-26(22,5)21-11-13-25(4)19(15(2)16(3)27)8-9-20(25)23(21)24(18)28/h15,17-23H,7-14H2,1-6H3/t15-,17-,18-,19-,20+,21+,22+,23+,25-,26-/m1/s1
InChIKeyWTLJOQIMEUNBNB-BOFCGJGFSA-N
MW402.62 g/mol
LogP5.70
Rot. Bonds4

About (3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one

(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 153251653) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
PubChem CID153251653
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C(C)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC)C[C@@H]12
InChIInChI=1S/C26H42O3/c1-7-18-22-14-17(29-6)10-12-26(22,5)21-11-13-25(4)19(15(2)16(3)27)8-9-20(25)23(21)24(18)28/h15,17-23H,7-14H2,1-6H3/t15-,17-,18-,19-,20+,21+,22+,23+,25-,26-/m1/s1
InChIKeyWTLJOQIMEUNBNB-BOFCGJGFSA-N
XLogP5.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one with MolForge

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Related Compounds

(2S)-2-[(3R,5S,6R,8S,9S,10S,13S,14S)-6-ethyl-10,13-dimethyl-7-oxo-3-phosphanyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 146651703
methyl (2S)-2-[(3R,5S,6S,8S,9S,10S,13S,14S,17R)-6-ethyl-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]propanoate
CID 140925255
(3R)-3-[(3R,6R,10S,13R,17R)-3-acetyloxy-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 129125280
methyl (4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 155316557
ethyl (4R)-4-[(3R,10S,13R)-3-acetyloxy-6-ethyl-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 139366122
(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-17-[(2R)-5-oxohexan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 90295437
methyl 4-(6-ethyl-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 73078162
(4R)-4-[(3R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3-(oxan-4-yloxy)-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130433230
(3R)-3-[(3R,6R,9S,14S,17R)-6-ethyl-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]butanoic acid
CID 163478405
(4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-10,13-dimethyl-7-oxo-3-phenylmethoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 141497891
methyl (4R)-4-[(3R,5S,6S,10S,13R)-3-acetyloxy-10,13-dimethyl-7-oxo-6-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 155185592
(3R,5S,6S,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 156896884

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (CID 153251653) is (3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is CC[C@H]1C(=O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C(C)=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](OC)C[C@@H]12.
What is the InChIKey of (3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is WTLJOQIMEUNBNB-BOFCGJGFSA-N. The full InChI is InChI=1S/C26H42O3/c1-7-18-22-14-17(29-6)10-12-26(22,5)21-11-13-25(4)19(15(2)16(3)27)8-9-20(25)23(21)24(18)28/h15,17-23H,7-14H2,1-6H3/t15-,17-,18-,19-,20+,21+,22+,23+,25-,26-/m1/s1.
What are the key properties of (3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 402.62 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-methoxy-10,13-dimethyl-17-[(2S)-3-oxobutan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 153251653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).