[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

C23H34O5 — CID 4607778

IUPAC[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
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/h5,13,16-19,24,27H,6-12H2,1-4H3
InChIKeyASQBBZYQIJZHRU-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.17
Rot. Bonds2

About [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

[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 (PubChem CID 4607778) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID4607778
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name[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
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/h5,13,16-19,24,27H,6-12H2,1-4H3
InChIKeyASQBBZYQIJZHRU-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 [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 with MolForge

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Related Compounds

3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
CID 4168540
(3S,8R,9S,10R,13R,14S,17S)-3,14-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-15-one
CID 45033667
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
sodium;boranuide;[(8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 173298599
(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
[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-acetyloxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573297
[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-17-[(1R)-1-hydroxyethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 11122619
[(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate
CID 51056014
[(3S,10R,13S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;[(3S,10R,13S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 158656150
[(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
[(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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)O)CC(=O)C32O)C1.
What is the InChIKey of [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?
The InChIKey is ASQBBZYQIJZHRU-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/h5,13,16-19,24,27H,6-12H2,1-4H3.
What are the key properties of [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?
[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 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 [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 is sourced from PubChem (CID 4607778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).