2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane

C26H40O2 — CID 154478951

IUPAC2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane
SMILESCC[C@H]1CC[C@H]2C3=CC(OC4CCCCO4)=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40O2/c1-4-18-11-12-20-19-17-23(28-24-10-6-8-16-27-24)22-9-5-7-14-26(22,3)21(19)13-15-25(18,20)2/h17-18,20-21,24H,4-16H2,1-3H3/t18-,20-,21-,24?,25+,26+/m0/s1
InChIKeySVEMTEPCIIREND-ZWEJSAIBSA-N
MW384.60 g/mol
LogP7.16
Rot. Bonds3

About 2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane

2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane (PubChem CID 154478951) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane.

Molecular Properties

Compound Name2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane
PubChem CID154478951
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane
SMILESCC[C@H]1CC[C@H]2C3=CC(OC4CCCCO4)=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40O2/c1-4-18-11-12-20-19-17-23(28-24-10-6-8-16-27-24)22-9-5-7-14-26(22,3)21(19)13-15-25(18,20)2/h17-18,20-21,24H,4-16H2,1-3H3/t18-,20-,21-,24?,25+,26+/m0/s1
InChIKeySVEMTEPCIIREND-ZWEJSAIBSA-N
XLogP7.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane?
The IUPAC name of 2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane (CID 154478951) is 2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane.
What is the SMILES notation for 2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane?
The canonical SMILES for 2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane is CC[C@H]1CC[C@H]2C3=CC(OC4CCCCO4)=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane?
The InChIKey is SVEMTEPCIIREND-ZWEJSAIBSA-N. The full InChI is InChI=1S/C26H40O2/c1-4-18-11-12-20-19-17-23(28-24-10-6-8-16-27-24)22-9-5-7-14-26(22,3)21(19)13-15-25(18,20)2/h17-18,20-21,24H,4-16H2,1-3H3/t18-,20-,21-,24?,25+,26+/m0/s1.
What are the key properties of 2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane?
2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane has a molecular weight of 384.60 g/mol, XLogP of 7.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(9S,10R,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]oxane is sourced from PubChem (CID 154478951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).