2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate

C31H33ClO2 — CID 54542871

IUPAC2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CC=CC[C@@H]43)[C@@H]1CC[C@H]2C#COC(=O)c1cc(Cl)c2ccccc2c1
InChIInChI=1S/C31H33ClO2/c1-31-16-14-26-24-8-4-2-6-20(24)10-12-27(26)28(31)13-11-23(31)15-17-34-30(33)22-18-21-7-3-5-9-25(21)29(32)19-22/h2-5,7,9,18-20,23-24,26-28H,6,8,10-14,16H2,1H3/t20?,23-,24-,26+,27+,28-,31+/m0/s1
InChIKeyZEMJHNBAHYZMEC-YLTLAOGKSA-N
MW473.06 g/mol
LogP8.05
Rot. Bonds1

About 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate

2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate (PubChem CID 54542871) has the molecular formula C31H33ClO2 and a molecular weight of 473.06 g/mol. Its IUPAC name is 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate
PubChem CID54542871
Molecular FormulaC31H33ClO2
Molecular Weight473.06 g/mol
Exact Mass472.22
IUPAC Name2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CC=CC[C@@H]43)[C@@H]1CC[C@H]2C#COC(=O)c1cc(Cl)c2ccccc2c1
InChIInChI=1S/C31H33ClO2/c1-31-16-14-26-24-8-4-2-6-20(24)10-12-27(26)28(31)13-11-23(31)15-17-34-30(33)22-18-21-7-3-5-9-25(21)29(32)19-22/h2-5,7,9,18-20,23-24,26-28H,6,8,10-14,16H2,1H3/t20?,23-,24-,26+,27+,28-,31+/m0/s1
InChIKeyZEMJHNBAHYZMEC-YLTLAOGKSA-N
XLogP8.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.06
LogP ≤ 58.05
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'}

Analyze 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate?
The IUPAC name of 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate (CID 54542871) is 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate.
What is the SMILES notation for 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate?
The canonical SMILES for 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate is C[C@]12CC[C@H]3[C@@H](CCC4CC=CC[C@@H]43)[C@@H]1CC[C@H]2C#COC(=O)c1cc(Cl)c2ccccc2c1.
What is the InChIKey of 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate?
The InChIKey is ZEMJHNBAHYZMEC-YLTLAOGKSA-N. The full InChI is InChI=1S/C31H33ClO2/c1-31-16-14-26-24-8-4-2-6-20(24)10-12-27(26)28(31)13-11-23(31)15-17-34-30(33)22-18-21-7-3-5-9-25(21)29(32)19-22/h2-5,7,9,18-20,23-24,26-28H,6,8,10-14,16H2,1H3/t20?,23-,24-,26+,27+,28-,31+/m0/s1.
What are the key properties of 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate?
2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate has a molecular weight of 473.06 g/mol, XLogP of 8.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate is sourced from PubChem (CID 54542871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).