[(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C24H29ClO3 — CID 70563070

IUPAC[(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESC=C1C[C@@]2(CC)[C@@H](CC[C@]2(C#CCl)OC(C)=O)[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]12
InChIInChI=1S/C24H29ClO3/c1-4-23-14-15(2)22-19-8-6-18(27)13-17(19)5-7-20(22)21(23)9-10-24(23,11-12-25)28-16(3)26/h13,19-22H,2,4-10,14H2,1,3H3/t19-,20-,21-,22+,23-,24+/m0/s1
InChIKeyPRXMJALAQMEQOA-FMWSTDPOSA-N
MW400.95 g/mol
LogP5.19
Rot. Bonds2

About [(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 70563070) has the molecular formula C24H29ClO3 and a molecular weight of 400.95 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID70563070
Molecular FormulaC24H29ClO3
Molecular Weight400.95 g/mol
Exact Mass400.18
IUPAC Name[(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESC=C1C[C@@]2(CC)[C@@H](CC[C@]2(C#CCl)OC(C)=O)[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]12
InChIInChI=1S/C24H29ClO3/c1-4-23-14-15(2)22-19-8-6-18(27)13-17(19)5-7-20(22)21(23)9-10-24(23,11-12-25)28-16(3)26/h13,19-22H,2,4-10,14H2,1,3H3/t19-,20-,21-,22+,23-,24+/m0/s1
InChIKeyPRXMJALAQMEQOA-FMWSTDPOSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 70563070) is [(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is C=C1C[C@@]2(CC)[C@@H](CC[C@]2(C#CCl)OC(C)=O)[C@@H]2CCC3=CC(=O)CC[C@@H]3[C@@H]12.
What is the InChIKey of [(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is PRXMJALAQMEQOA-FMWSTDPOSA-N. The full InChI is InChI=1S/C24H29ClO3/c1-4-23-14-15(2)22-19-8-6-18(27)13-17(19)5-7-20(22)21(23)9-10-24(23,11-12-25)28-16(3)26/h13,19-22H,2,4-10,14H2,1,3H3/t19-,20-,21-,22+,23-,24+/m0/s1.
What are the key properties of [(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 400.95 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 70563070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).