(3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate

C23H30O5 — CID 3829277

IUPAC(3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2C(C)(O)CC2(C)C(OC(C)=O)CCC12
InChIInChI=1S/C23H30O5/c1-13(24)27-16-6-8-17-15(11-16)5-7-18-19-9-10-20(28-14(2)25)22(19,3)12-23(4,26)21(17)18/h6,8,11,18-21,26H,5,7,9-10,12H2,1-4H3
InChIKeyMRAJWLXFXCCZEB-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.76
Rot. Bonds2

About (3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate

(3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate (PubChem CID 3829277) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is (3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate.

Molecular Properties

Compound Name(3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
PubChem CID3829277
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name(3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)CCC1C2C(C)(O)CC2(C)C(OC(C)=O)CCC12
InChIInChI=1S/C23H30O5/c1-13(24)27-16-6-8-17-15(11-16)5-7-18-19-9-10-20(28-14(2)25)22(19,3)12-23(4,26)21(17)18/h6,8,11,18-21,26H,5,7,9-10,12H2,1-4H3
InChIKeyMRAJWLXFXCCZEB-UHFFFAOYSA-N
XLogP3.76
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(13S,17R)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 46195611
(11,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 5195886
[(8S,9S,11S,13S,14S)-3-acetyloxy-11-[11-[methoxy(methyl)amino]-11-oxoundecyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22845948
[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-sulfanylbutanoate
CID 101366921
[(8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate
CID 122640238
[(8R,9S,13S,14S,17S)-17-(cyclohexylmethoxycarbonyloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154375266
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
[(8S,9R,13S,14S,17R)-2-acetyl-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124843773
[(13S,17S)-3-acetyloxy-13-methyl-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 59780431
[13-methyl-3,11-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 635399
[(8R,9R,13S,14R,16R,17R)-3-acetyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 163003261
[(8S,9R,13S,14R,16R,17R)-3,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 11869632

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate?
The IUPAC name of (3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate (CID 3829277) is (3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate.
What is the SMILES notation for (3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate?
The canonical SMILES for (3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate is CC(=O)Oc1ccc2c(c1)CCC1C2C(C)(O)CC2(C)C(OC(C)=O)CCC12.
What is the InChIKey of (3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate?
The InChIKey is MRAJWLXFXCCZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-13(24)27-16-6-8-17-15(11-16)5-7-18-19-9-10-20(28-14(2)25)22(19,3)12-23(4,26)21(17)18/h6,8,11,18-21,26H,5,7,9-10,12H2,1-4H3.
What are the key properties of (3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate?
(3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate has a molecular weight of 386.49 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-11-hydroxy-11,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate is sourced from PubChem (CID 3829277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).