(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate

C23H34O5 — CID 162903728

IUPAC(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)CC(O)C32O)C1
InChIInChI=1S/C23H34O5/c1-13(24)19-12-20(26)23(27)18-6-5-15-11-16(28-14(2)25)7-9-21(15,3)17(18)8-10-22(19,23)4/h5,16-20,26-27H,6-12H2,1-4H3
InChIKeyBTNNVJKPKCBODD-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.17
Rot. Bonds2

About (17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate

(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate (PubChem CID 162903728) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate.

Molecular Properties

Compound Name(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
PubChem CID162903728
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
SMILESCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)CC(O)C32O)C1
InChIInChI=1S/C23H34O5/c1-13(24)19-12-20(26)23(27)18-6-5-15-11-16(28-14(2)25)7-9-21(15,3)17(18)8-10-22(19,23)4/h5,16-20,26-27H,6-12H2,1-4H3
InChIKeyBTNNVJKPKCBODD-UHFFFAOYSA-N
XLogP3.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate with MolForge

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Related Compounds

1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 85209979
[(3S,8S,9S,10R,13S,14R,16S,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11877480
[(3R,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99565800
[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-15-oxo-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 4607778
[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
(8R,9S,10R,13R,14R,17S)-17-acetyl-3,14,15-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-one
CID 57368374
[(17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 44656415
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838
[(3R,8S,9S,10R,13S,14R,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124898923

Frequently Asked Questions

What is the IUPAC name of (17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The IUPAC name of (17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate (CID 162903728) is (17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate.
What is the SMILES notation for (17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The canonical SMILES for (17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate is CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)CC(O)C32O)C1.
What is the InChIKey of (17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
The InChIKey is BTNNVJKPKCBODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-13(24)19-12-20(26)23(27)18-6-5-15-11-16(28-14(2)25)7-9-21(15,3)17(18)8-10-22(19,23)4/h5,16-20,26-27H,6-12H2,1-4H3.
What are the key properties of (17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate?
(17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate has a molecular weight of 390.52 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate is sourced from PubChem (CID 162903728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).