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

C40H62O3 — CID 67848477

IUPAC(2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2O[C@H]2CCC3C4CCC5CC(=O)[C@H](C)C[C@]5(C)C4CC[C@@]32C)CC1=O
InChIInChI=1S/C40H62O3/c1-23-21-39(5)25(19-33(23)41)7-9-27-29-11-13-35(37(29,3)17-15-31(27)39)43-36-14-12-30-28-10-8-26-20-34(42)24(2)22-40(26,6)32(28)16-18-38(30,36)4/h23-32,35-36H,7-22H2,1-6H3/t23-,24-,25?,26?,27?,28?,29?,30?,31?,32?,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyROQKWANYHDYBPL-XLZMDVPASA-N
MW590.93 g/mol
LogP9.46
Rot. Bonds2

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

(2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67848477) has the molecular formula C40H62O3 and a molecular weight of 590.93 g/mol. Its IUPAC name is (2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID67848477
Molecular FormulaC40H62O3
Molecular Weight590.93 g/mol
Exact Mass590.47
IUPAC Name(2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2O[C@H]2CCC3C4CCC5CC(=O)[C@H](C)C[C@]5(C)C4CC[C@@]32C)CC1=O
InChIInChI=1S/C40H62O3/c1-23-21-39(5)25(19-33(23)41)7-9-27-29-11-13-35(37(29,3)17-15-31(27)39)43-36-14-12-30-28-10-8-26-20-34(42)24(2)22-40(26,6)32(28)16-18-38(30,36)4/h23-32,35-36H,7-22H2,1-6H3/t23-,24-,25?,26?,27?,28?,29?,30?,31?,32?,35+,36+,37+,38+,39+,40+/m1/s1
InChIKeyROQKWANYHDYBPL-XLZMDVPASA-N
XLogP9.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.93
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R,5R,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-17-[(2R)-oxan-2-yl]oxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99572232
(2S,5R,8R,9S,10S,13S,14S,17S)-2,10,13-trimethyl-17-[(2R)-oxan-2-yl]oxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99572233
[(2S,5R,8R,9S,10S,13S,14S,17R)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 99568086
[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 16627147
(2R,5S,8R,9R,10S,13S,14S,17R)-17-hydroxy-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124903839
(5S,8R,9S,10S,13S,14S,17S)-2-acetyl-17-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70563054
[(2R,5R,8R,9R,10S,13R,14R,17R)-2-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124897116
(2R,5R,8S,9R,10S,13S,14S,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7093871
(2R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11876481
(2R,5R,8S,9S,10S,13S,14R,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11876482
molecular hydrogen;propan-2-ol;(2R,5S,9S,10S,13S,14S)-2,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 156740995
(8R,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67464481

Frequently Asked Questions

What is the IUPAC name of (2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 67848477) is (2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@@]2(C)C(CCC3C2CC[C@@]2(C)C3CC[C@@H]2O[C@H]2CCC3C4CCC5CC(=O)[C@H](C)C[C@]5(C)C4CC[C@@]32C)CC1=O.
What is the InChIKey of (2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ROQKWANYHDYBPL-XLZMDVPASA-N. The full InChI is InChI=1S/C40H62O3/c1-23-21-39(5)25(19-33(23)41)7-9-27-29-11-13-35(37(29,3)17-15-31(27)39)43-36-14-12-30-28-10-8-26-20-34(42)24(2)22-40(26,6)32(28)16-18-38(30,36)4/h23-32,35-36H,7-22H2,1-6H3/t23-,24-,25?,26?,27?,28?,29?,30?,31?,32?,35+,36+,37+,38+,39+,40+/m1/s1.
What are the key properties of (2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 590.93 g/mol, XLogP of 9.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10S,13S,17S)-2,10,13-trimethyl-17-[[(2R,10S,13S,17S)-2,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67848477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).