(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C26H42O — CID 70599612

IUPAC(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCCCOC1=C[C@H]2[C@@H]3CC[C@H](CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12
InChIInChI=1S/C26H42O/c1-5-7-10-17-27-24-18-20-21-13-12-19(6-2)25(21,3)16-14-22(20)26(4)15-9-8-11-23(24)26/h11,18-22H,5-10,12-17H2,1-4H3/t19-,20-,21-,22-,25+,26+/m0/s1
InChIKeyHCDBJGPXEVEGRP-LEXFGUJNSA-N
MW370.62 g/mol
LogP7.68
Rot. Bonds6

About (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 70599612) has the molecular formula C26H42O and a molecular weight of 370.62 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID70599612
Molecular FormulaC26H42O
Molecular Weight370.62 g/mol
Exact Mass370.32
IUPAC Name(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCCCOC1=C[C@H]2[C@@H]3CC[C@H](CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12
InChIInChI=1S/C26H42O/c1-5-7-10-17-27-24-18-20-21-13-12-19(6-2)25(21,3)16-14-22(20)26(4)15-9-8-11-23(24)26/h11,18-22H,5-10,12-17H2,1-4H3/t19-,20-,21-,22-,25+,26+/m0/s1
InChIKeyHCDBJGPXEVEGRP-LEXFGUJNSA-N
XLogP7.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 70599612) is (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CCCCCOC1=C[C@H]2[C@@H]3CC[C@H](CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCCC=C12.
What is the InChIKey of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is HCDBJGPXEVEGRP-LEXFGUJNSA-N. The full InChI is InChI=1S/C26H42O/c1-5-7-10-17-27-24-18-20-21-13-12-19(6-2)25(21,3)16-14-22(20)26(4)15-9-8-11-23(24)26/h11,18-22H,5-10,12-17H2,1-4H3/t19-,20-,21-,22-,25+,26+/m0/s1.
What are the key properties of (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 370.62 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6-pentoxy-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 70599612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).