[(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate

C25H29ClO4 — CID 88760311

IUPAC[(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESC=C1C(=C)[C@@]2(C)C(=CC1=O)C=C[C@@H]1[C@@H]2CC(Cl)[C@@]2(C)[C@H]1CC[C@]2(OC(C)=O)C(C)=O
InChIInChI=1S/C25H29ClO4/c1-13-14(2)23(5)17(11-21(13)29)7-8-18-19-9-10-25(15(3)27,30-16(4)28)24(19,6)22(26)12-20(18)23/h7-8,11,18-20,22H,1-2,9-10,12H2,3-6H3/t18-,19-,20-,22?,23-,24+,25-/m0/s1
InChIKeyJYSGFAFVXXGAHA-QFRDHFMLSA-N
MW428.96 g/mol
LogP4.73
Rot. Bonds2

About [(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 88760311) has the molecular formula C25H29ClO4 and a molecular weight of 428.96 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID88760311
Molecular FormulaC25H29ClO4
Molecular Weight428.96 g/mol
Exact Mass428.18
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESC=C1C(=C)[C@@]2(C)C(=CC1=O)C=C[C@@H]1[C@@H]2CC(Cl)[C@@]2(C)[C@H]1CC[C@]2(OC(C)=O)C(C)=O
InChIInChI=1S/C25H29ClO4/c1-13-14(2)23(5)17(11-21(13)29)7-8-18-19-9-10-25(15(3)27,30-16(4)28)24(19,6)22(26)12-20(18)23/h7-8,11,18-20,22H,1-2,9-10,12H2,3-6H3/t18-,19-,20-,22?,23-,24+,25-/m0/s1
InChIKeyJYSGFAFVXXGAHA-QFRDHFMLSA-N
XLogP4.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8S,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-11-yl] benzoate
CID 88762793
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-1,2-dimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57262576
[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7214496
[(8S,9R,10S,13R,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11890611
[(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,9,9b,10,11-octahydroindeno[4,5-h]isochromen-1-yl] acetate
CID 14999828
[(1R,2S,3S,5R,11S,12S,15R,16S)-15-acetyl-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 86314178
[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 68845161
[(3R,8R,9S,10R,13S,14S,17R)-17-acetyl-3-chloro-3-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 24986179
[(8R,9S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-1,2,6-trimethylidene-3-oxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 57275786
[(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate
CID 88791073
[(8S,9R,10S,11S,13R,14R,17R)-17-acetyl-9,11-dichloro-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125031121
[(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride
CID 88748643

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate (CID 88760311) is [(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate is C=C1C(=C)[C@@]2(C)C(=CC1=O)C=C[C@@H]1[C@@H]2CC(Cl)[C@@]2(C)[C@H]1CC[C@]2(OC(C)=O)C(C)=O.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is JYSGFAFVXXGAHA-QFRDHFMLSA-N. The full InChI is InChI=1S/C25H29ClO4/c1-13-14(2)23(5)17(11-21(13)29)7-8-18-19-9-10-25(15(3)27,30-16(4)28)24(19,6)22(26)12-20(18)23/h7-8,11,18-20,22H,1-2,9-10,12H2,3-6H3/t18-,19-,20-,22?,23-,24+,25-/m0/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 428.96 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-17-acetyl-12-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 88760311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).