10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C26H38O4 — CID 77255554

IUPAC10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COC3CCCCO3)CCC12
InChIInChI=1S/C26H38O4/c1-25-12-10-18(27)15-17(25)6-7-19-20-8-9-22(26(20,2)13-11-21(19)25)23(28)16-30-24-5-3-4-14-29-24/h15,19-22,24H,3-14,16H2,1-2H3
InChIKeyHJBFKCBQEVRXLS-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.25
Rot. Bonds4

About 10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 77255554) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID77255554
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COC3CCCCO3)CCC12
InChIInChI=1S/C26H38O4/c1-25-12-10-18(27)15-17(25)6-7-19-20-8-9-22(26(20,2)13-11-21(19)25)23(28)16-30-24-5-3-4-14-29-24/h15,19-22,24H,3-14,16H2,1-2H3
InChIKeyHJBFKCBQEVRXLS-UHFFFAOYSA-N
XLogP5.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91718151
[2-[(8S,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 969519
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;oxolane
CID 156789649
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 67258993
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylate
CID 124924830

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 77255554) is 10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COC3CCCCO3)CCC12.
What is the InChIKey of 10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HJBFKCBQEVRXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-25-12-10-18(27)15-17(25)6-7-19-20-8-9-22(26(20,2)13-11-21(19)25)23(28)16-30-24-5-3-4-14-29-24/h15,19-22,24H,3-14,16H2,1-2H3.
What are the key properties of 10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 414.59 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-[2-(oxan-2-yloxy)acetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 77255554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).