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

C25H42O2 — CID 11462981

IUPAC(3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCCCCCCO[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C25H42O2/c1-4-5-6-7-16-27-19-12-14-24(2)18(17-19)8-9-20-21-10-11-23(26)25(21,3)15-13-22(20)24/h18-22H,4-17H2,1-3H3/t18?,19-,20+,21+,22+,24+,25+/m1/s1
InChIKeyWZUFCJOKVUYXDX-CCFTWUMISA-N
MW374.61 g/mol
LogP6.56
Rot. Bonds6

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

(3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 11462981) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID11462981
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name(3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCCCCCCO[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C25H42O2/c1-4-5-6-7-16-27-19-12-14-24(2)18(17-19)8-9-20-21-10-11-23(26)25(21,3)15-13-22(20)24/h18-22H,4-17H2,1-3H3/t18?,19-,20+,21+,22+,24+,25+/m1/s1
InChIKeyWZUFCJOKVUYXDX-CCFTWUMISA-N
XLogP6.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 11462981) is (3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CCCCCCO[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is WZUFCJOKVUYXDX-CCFTWUMISA-N. The full InChI is InChI=1S/C25H42O2/c1-4-5-6-7-16-27-19-12-14-24(2)18(17-19)8-9-20-21-10-11-23(26)25(21,3)15-13-22(20)24/h18-22H,4-17H2,1-3H3/t18?,19-,20+,21+,22+,24+,25+/m1/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 374.61 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S)-3-hexoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11462981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).