(7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C24H34O2 — CID 143197118

IUPAC(7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCCOc1ccc2c(c1)C[C@@H](CC)[C@H]1C3C(C)CC(=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C24H34O2/c1-5-11-26-18-7-8-19-17(14-18)13-16(6-2)22-20(19)9-10-24(4)21(25)12-15(3)23(22)24/h7-8,14-16,20,22-23H,5-6,9-13H2,1-4H3/t15?,16-,20-,22-,23?,24-/m1/s1
InChIKeyKOMLFHWSPLWLOU-GBOLKTQPSA-N
MW354.53 g/mol
LogP5.78
Rot. Bonds4

About (7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 143197118) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID143197118
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name(7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCCOc1ccc2c(c1)C[C@@H](CC)[C@H]1C3C(C)CC(=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C24H34O2/c1-5-11-26-18-7-8-19-17(14-18)13-16(6-2)22-20(19)9-10-24(4)21(25)12-15(3)23(22)24/h7-8,14-16,20,22-23H,5-6,9-13H2,1-4H3/t15?,16-,20-,22-,23?,24-/m1/s1
InChIKeyKOMLFHWSPLWLOU-GBOLKTQPSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 143197118) is (7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCCOc1ccc2c(c1)C[C@@H](CC)[C@H]1C3C(C)CC(=O)[C@@]3(C)CC[C@H]21.
What is the InChIKey of (7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is KOMLFHWSPLWLOU-GBOLKTQPSA-N. The full InChI is InChI=1S/C24H34O2/c1-5-11-26-18-7-8-19-17(14-18)13-16(6-2)22-20(19)9-10-24(4)21(25)12-15(3)23(22)24/h7-8,14-16,20,22-23H,5-6,9-13H2,1-4H3/t15?,16-,20-,22-,23?,24-/m1/s1.
What are the key properties of (7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 354.53 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,13S)-7-ethyl-13,15-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 143197118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).