[17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C24H33ClO2 — CID 4641115

IUPAC[17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C3CCC4=C(CCC4(C)C#CCl)C3CCC2(C)C1
InChIInChI=1S/C24H33ClO2/c1-16(26)27-17-7-12-24(4)21-6-5-20-18(8-10-22(20,2)13-14-25)19(21)9-11-23(24,3)15-17/h17,19,21H,5-12,15H2,1-4H3
InChIKeyFNGHATOLMPZLFG-UHFFFAOYSA-N
MW388.98 g/mol
LogP6.23
Rot. Bonds1

About [17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 4641115) has the molecular formula C24H33ClO2 and a molecular weight of 388.98 g/mol. Its IUPAC name is [17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID4641115
Molecular FormulaC24H33ClO2
Molecular Weight388.98 g/mol
Exact Mass388.22
IUPAC Name[17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC1CCC2(C)C3CCC4=C(CCC4(C)C#CCl)C3CCC2(C)C1
InChIInChI=1S/C24H33ClO2/c1-16(26)27-17-7-12-24(4)21-6-5-20-18(8-10-22(20,2)13-14-25)19(21)9-11-23(24,3)15-17/h17,19,21H,5-12,15H2,1-4H3
InChIKeyFNGHATOLMPZLFG-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.98
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834
[(3R,5S,8R,9R,10R,13S,14S)-5,10,13-trimethyl-11,17-dioxo-1,2,3,4,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897281
[(3S,5R,8R,9S,10R)-10,17,17-trimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868190
[(3S,5R,6S,8S,13R,14R)-6-acetyloxy-5,13-dimethyl-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11890424
(14-acetyloxy-7,11,16-trimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)methyl acetate
CID 4212984
[(3R,5S,8S,9R,10R,11S,13S,14R)-11,17-diacetyloxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897295
[(1S,2R,5S,7S,9S,10S,11R,12S,13S,15S,17S)-10-chloro-2,17-dimethyl-16-oxo-8-oxahexacyclo[9.8.0.02,7.07,9.012,17.013,15]nonadecan-5-yl] acetate
CID 139071299
[(3S,5R,6S,8R,9S,10R,13S,14S)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601927
[(2R,8aS)-5,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] acetate
CID 101267182
[(1S,2S,4R,6S,9R,10S,13S,14S,17S)-14-acetyloxy-9,13-dimethyl-3-oxapentacyclo[8.7.0.02,4.04,9.013,17]heptadecan-6-yl] acetate
CID 100932562
[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 11246288
(4,4-diaminocyclohexyl) acetate
CID 174708289

Frequently Asked Questions

What is the IUPAC name of [17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 4641115) is [17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C3CCC4=C(CCC4(C)C#CCl)C3CCC2(C)C1.
What is the InChIKey of [17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is FNGHATOLMPZLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClO2/c1-16(26)27-17-7-12-24(4)21-6-5-20-18(8-10-22(20,2)13-14-25)19(21)9-11-23(24,3)15-17/h17,19,21H,5-12,15H2,1-4H3.
What are the key properties of [17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 388.98 g/mol, XLogP of 6.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(2-chloroethynyl)-5,10,17-trimethyl-1,2,3,4,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 4641115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).