3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid

C32H47NO4 — CID 130352751

IUPAC3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C/C=C/c4cnccc4C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C32H47NO4/c1-5-22-27-17-21(34)11-14-32(27,4)26-12-15-31(3)24(9-10-25(31)28(26)29(22)35)19(2)7-6-8-20-18-33-16-13-23(20)30(36)37/h6,8,13,16,18-19,21-22,24-29,34-35H,5,7,9-12,14-15,17H2,1-4H3,(H,36,37)/b8-6+/t19-,21-,22-,24-,25+,26+,27+,28+,29-,31-,32-/m1/s1
InChIKeyRFKQVIXLEBAXOG-GCQZBIHBSA-N
MW509.73 g/mol
LogP6.45
Rot. Bonds6

About 3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid

3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid (PubChem CID 130352751) has the molecular formula C32H47NO4 and a molecular weight of 509.73 g/mol. Its IUPAC name is 3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid
PubChem CID130352751
Molecular FormulaC32H47NO4
Molecular Weight509.73 g/mol
Exact Mass509.35
IUPAC Name3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C/C=C/c4cnccc4C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C32H47NO4/c1-5-22-27-17-21(34)11-14-32(27,4)26-12-15-31(3)24(9-10-25(31)28(26)29(22)35)19(2)7-6-8-20-18-33-16-13-23(20)30(36)37/h6,8,13,16,18-19,21-22,24-29,34-35H,5,7,9-12,14-15,17H2,1-4H3,(H,36,37)/b8-6+/t19-,21-,22-,24-,25+,26+,27+,28+,29-,31-,32-/m1/s1
InChIKeyRFKQVIXLEBAXOG-GCQZBIHBSA-N
XLogP6.45
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.73
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid (CID 130352751) is 3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C/C=C/c4cnccc4C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of 3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid?
The InChIKey is RFKQVIXLEBAXOG-GCQZBIHBSA-N. The full InChI is InChI=1S/C32H47NO4/c1-5-22-27-17-21(34)11-14-32(27,4)26-12-15-31(3)24(9-10-25(31)28(26)29(22)35)19(2)7-6-8-20-18-33-16-13-23(20)30(36)37/h6,8,13,16,18-19,21-22,24-29,34-35H,5,7,9-12,14-15,17H2,1-4H3,(H,36,37)/b8-6+/t19-,21-,22-,24-,25+,26+,27+,28+,29-,31-,32-/m1/s1.
What are the key properties of 3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid?
3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid has a molecular weight of 509.73 g/mol, XLogP of 6.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-1-enyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 130352751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).