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 naphthalene-2-carboxylate

C31H34O2 — CID 54402823

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 naphthalene-2-carboxylate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CC=CC[C@@H]43)[C@@H]1CC[C@H]2C#COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H34O2/c1-31-18-16-27-26-9-5-4-7-22(26)12-14-28(27)29(31)15-13-25(31)17-19-33-30(32)24-11-10-21-6-2-3-8-23(21)20-24/h2-6,8,10-11,20,22,25-29H,7,9,12-16,18H2,1H3/t22?,25-,26-,27+,28+,29-,31+/m0/s1
InChIKeyVOQCVJNBWKIBRB-KZBUGNPZSA-N
MW438.61 g/mol
LogP7.39
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 naphthalene-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 naphthalene-2-carboxylate (PubChem CID 54402823) has the molecular formula C31H34O2 and a molecular weight of 438.61 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 naphthalene-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 naphthalene-2-carboxylate
PubChem CID54402823
Molecular FormulaC31H34O2
Molecular Weight438.61 g/mol
Exact Mass438.26
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 naphthalene-2-carboxylate
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CC=CC[C@@H]43)[C@@H]1CC[C@H]2C#COC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H34O2/c1-31-18-16-27-26-9-5-4-7-22(26)12-14-28(27)29(31)15-13-25(31)17-19-33-30(32)24-11-10-21-6-2-3-8-23(21)20-24/h2-6,8,10-11,20,22,25-29H,7,9,12-16,18H2,1H3/t22?,25-,26-,27+,28+,29-,31+/m0/s1
InChIKeyVOQCVJNBWKIBRB-KZBUGNPZSA-N
XLogP7.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.39
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 naphthalene-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 naphthalene-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 naphthalene-2-carboxylate (CID 54402823) 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 naphthalene-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 naphthalene-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 naphthalene-2-carboxylate is C[C@]12CC[C@H]3[C@@H](CCC4CC=CC[C@@H]43)[C@@H]1CC[C@H]2C#COC(=O)c1ccc2ccccc2c1.
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 naphthalene-2-carboxylate?
The InChIKey is VOQCVJNBWKIBRB-KZBUGNPZSA-N. The full InChI is InChI=1S/C31H34O2/c1-31-18-16-27-26-9-5-4-7-22(26)12-14-28(27)29(31)15-13-25(31)17-19-33-30(32)24-11-10-21-6-2-3-8-23(21)20-24/h2-6,8,10-11,20,22,25-29H,7,9,12-16,18H2,1H3/t22?,25-,26-,27+,28+,29-,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 naphthalene-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 naphthalene-2-carboxylate has a molecular weight of 438.61 g/mol, XLogP of 7.39, 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 naphthalene-2-carboxylate is sourced from PubChem (CID 54402823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).