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

C25H41NO2 — CID 68982323

IUPAC(8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one
SMILESCCN(CC)CCOC1=CC(=O)[C@@]2(C)C(CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C25H41NO2/c1-5-26(6-2)14-15-28-19-16-18-9-10-20-21-8-7-12-24(21,3)13-11-22(20)25(18,4)23(27)17-19/h17-18,20-22H,5-16H2,1-4H3/t18?,20-,21-,22-,24-,25-/m0/s1
InChIKeyHEJDPABWKPTCLM-VEJBECQLSA-N
MW387.61 g/mol
LogP5.45
Rot. Bonds6

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

(8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one (PubChem CID 68982323) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one.

Molecular Properties

Compound Name(8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one
PubChem CID68982323
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Name(8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one
SMILESCCN(CC)CCOC1=CC(=O)[C@@]2(C)C(CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C25H41NO2/c1-5-26(6-2)14-15-28-19-16-18-9-10-20-21-8-7-12-24(21,3)13-11-22(20)25(18,4)23(27)17-19/h17-18,20-22H,5-16H2,1-4H3/t18?,20-,21-,22-,24-,25-/m0/s1
InChIKeyHEJDPABWKPTCLM-VEJBECQLSA-N
XLogP5.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one with MolForge

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Related Compounds

(5S,8S,9S,10S,13S,14S)-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67719936
(3S,5S,8S,9S,10S,13S,14S)-3-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 92835970
(8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 67518439
10,13-dimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
CID 612154
(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-1,2-diol
CID 67020436
(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-1-amine
CID 69399248
(3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
CID 45043806
9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
CID 77279587
(5R,8S,9S,10S,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 23617081
(5R,8S,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70614572
(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2-prop-2-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70571866
3-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 123606808

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one?
The IUPAC name of (8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one (CID 68982323) is (8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one.
What is the SMILES notation for (8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one?
The canonical SMILES for (8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one is CCN(CC)CCOC1=CC(=O)[C@@]2(C)C(CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one?
The InChIKey is HEJDPABWKPTCLM-VEJBECQLSA-N. The full InChI is InChI=1S/C25H41NO2/c1-5-26(6-2)14-15-28-19-16-18-9-10-20-21-8-7-12-24(21,3)13-11-22(20)25(18,4)23(27)17-19/h17-18,20-22H,5-16H2,1-4H3/t18?,20-,21-,22-,24-,25-/m0/s1.
What are the key properties of (8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one?
(8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one has a molecular weight of 387.61 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13S,14S)-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-one is sourced from PubChem (CID 68982323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).