16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C24H32O3 — CID 77430538

IUPAC16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2=CCC2(C)C1CC(C1CC1)C2C(=O)CO
InChIInChI=1S/C24H32O3/c1-23-9-7-16(26)11-15(23)5-6-17-19(23)8-10-24(2)20(17)12-18(14-3-4-14)22(24)21(27)13-25/h8,11,14,17-18,20,22,25H,3-7,9-10,12-13H2,1-2H3
InChIKeyLUPSZSFEDPMVQS-UHFFFAOYSA-N
MW368.52 g/mol
LogP4.25
Rot. Bonds3

About 16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 77430538) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID77430538
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1CCC1C2=CCC2(C)C1CC(C1CC1)C2C(=O)CO
InChIInChI=1S/C24H32O3/c1-23-9-7-16(26)11-15(23)5-6-17-19(23)8-10-24(2)20(17)12-18(14-3-4-14)22(24)21(27)13-25/h8,11,14,17-18,20,22,25H,3-7,9-10,12-13H2,1-2H3
InChIKeyLUPSZSFEDPMVQS-UHFFFAOYSA-N
XLogP4.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
[2-oxo-2-[(16R,17S)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 146633442
acetyl 2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetate
CID 90980285
2-hydroxy-1-[(10S,13S,16R,17S)-3-hydroxy-10,13-dimethyl-16-propyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 155196092
(8S,10S,13S,14S,17S)-17-[2-chloro-1-(hydroxymethoxy)ethenyl]-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57186090
(10S,13S,16Z,17S)-16-ethylidene-17-(2-hydroxyacetyl)-10,13,17-trimethyl-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 138605444
(1S,2S,8S,9S,13S)-8-(2-chloroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,17-dien-16-one
CID 22819653
(8S,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 10990545
17-(2-chloroacetyl)-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13066969
[(8S,10S,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
CID 11704352
2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate
CID 56984845
3-hydroxy-4-[(8S,10S,13S,14S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoic acid
CID 22819498

Frequently Asked Questions

What is the IUPAC name of 16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 77430538) is 16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC12CCC(=O)C=C1CCC1C2=CCC2(C)C1CC(C1CC1)C2C(=O)CO.
What is the InChIKey of 16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LUPSZSFEDPMVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-23-9-7-16(26)11-15(23)5-6-17-19(23)8-10-24(2)20(17)12-18(14-3-4-14)22(24)21(27)13-25/h8,11,14,17-18,20,22,25H,3-7,9-10,12-13H2,1-2H3.
What are the key properties of 16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 368.52 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 77430538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).