1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C21H29ClO2 — CID 71554458

IUPAC1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#CCl)CC[C@@H]4[C@H]3CC[C@@H]21
InChIInChI=1S/C21H29ClO2/c1-13(23)15-4-5-20-17(15)6-7-18-16-8-9-21(24,10-11-22)12-14(16)2-3-19(18)20/h14-20,24H,2-9,12H2,1H3/t14-,15-,16+,17-,18-,19-,20-,21+/m1/s1
InChIKeyGSUJIQUXJJSTPQ-FQOJGSFKSA-N
MW348.91 g/mol
LogP4.38
Rot. Bonds1

About 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 71554458) has the molecular formula C21H29ClO2 and a molecular weight of 348.91 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID71554458
Molecular FormulaC21H29ClO2
Molecular Weight348.91 g/mol
Exact Mass348.19
IUPAC Name1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#CCl)CC[C@@H]4[C@H]3CC[C@@H]21
InChIInChI=1S/C21H29ClO2/c1-13(23)15-4-5-20-17(15)6-7-18-16-8-9-21(24,10-11-22)12-14(16)2-3-19(18)20/h14-20,24H,2-9,12H2,1H3/t14-,15-,16+,17-,18-,19-,20-,21+/m1/s1
InChIKeyGSUJIQUXJJSTPQ-FQOJGSFKSA-N
XLogP4.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.91
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 71554458) is 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#CCl)CC[C@@H]4[C@H]3CC[C@@H]21.
What is the InChIKey of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is GSUJIQUXJJSTPQ-FQOJGSFKSA-N. The full InChI is InChI=1S/C21H29ClO2/c1-13(23)15-4-5-20-17(15)6-7-18-16-8-9-21(24,10-11-22)12-14(16)2-3-19(18)20/h14-20,24H,2-9,12H2,1H3/t14-,15-,16+,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 348.91 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 71554458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).