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

C25H42O3 — CID 124911449

IUPAC(3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCCCO[C@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@H]2OCCC)C1
InChIInChI=1S/C25H42O3/c1-5-13-27-18-9-11-24(3)17(15-18)16-21(26)23-19-7-8-22(28-14-6-2)25(19,4)12-10-20(23)24/h17-20,22-23H,5-16H2,1-4H3/t17-,18+,19-,20-,22-,23-,24+,25+/m1/s1
InChIKeyOJJJKBMUNCORJA-VCDGQIRBSA-N
MW390.61 g/mol
LogP5.80
Rot. Bonds6

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

(3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 124911449) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
PubChem CID124911449
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCCCO[C@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@H]2OCCC)C1
InChIInChI=1S/C25H42O3/c1-5-13-27-18-9-11-24(3)17(15-18)16-21(26)23-19-7-8-22(28-14-6-2)25(19,4)12-10-20(23)24/h17-20,22-23H,5-16H2,1-4H3/t17-,18+,19-,20-,22-,23-,24+,25+/m1/s1
InChIKeyOJJJKBMUNCORJA-VCDGQIRBSA-N
XLogP5.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-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

(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 99566267
(3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3,17-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 11868816
[(3S,5R,8S,9R,10S,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124904752
[(3R,5R,8R,9S,10S,13R,14R,17R)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030690
[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891936
(8R,9R,10S,13S,14S)-17-heptoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57309831
(3S,5S,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 99566330
(3S,5R,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 124911176
(3S,5R,8S,9R,10S,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 124767987
[(3R,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-7,17-dioxo-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867817
[(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 57265171
10,13-dimethyl-17-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 145410563

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (CID 124911449) is (3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-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 (3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is CCCO[C@H]1CC[C@@]2(C)[C@@H](CC(=O)[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@H]2OCCC)C1.
What is the InChIKey of (3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is OJJJKBMUNCORJA-VCDGQIRBSA-N. The full InChI is InChI=1S/C25H42O3/c1-5-13-27-18-9-11-24(3)17(15-18)16-21(26)23-19-7-8-22(28-14-6-2)25(19,4)12-10-20(23)24/h17-20,22-23H,5-16H2,1-4H3/t17-,18+,19-,20-,22-,23-,24+,25+/m1/s1.
What are the key properties of (3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
(3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 390.61 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 124911449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).