methyl 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-carboxylate

C33H49NO4 — CID 130352750

IUPACmethyl 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-carboxylate
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)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C33H49NO4/c1-6-23-28-18-22(35)12-15-33(28,4)27-13-16-32(3)25(10-11-26(32)29(27)30(23)36)20(2)8-7-9-21-19-34-17-14-24(21)31(37)38-5/h7,9,14,17,19-20,22-23,25-30,35-36H,6,8,10-13,15-16,18H2,1-5H3/b9-7+/t20-,22-,23-,25-,26+,27+,28+,29+,30-,32-,33-/m1/s1
InChIKeyKXTPAFDOHKYKKE-SFZYAFTMSA-N
MW523.76 g/mol
LogP6.53
Rot. Bonds6

About methyl 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-carboxylate

methyl 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-carboxylate (PubChem CID 130352750) has the molecular formula C33H49NO4 and a molecular weight of 523.76 g/mol. Its IUPAC name is methyl 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-carboxylate.

Molecular Properties

Compound Namemethyl 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-carboxylate
PubChem CID130352750
Molecular FormulaC33H49NO4
Molecular Weight523.76 g/mol
Exact Mass523.37
IUPAC Namemethyl 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-carboxylate
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)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIInChI=1S/C33H49NO4/c1-6-23-28-18-22(35)12-15-33(28,4)27-13-16-32(3)25(10-11-26(32)29(27)30(23)36)20(2)8-7-9-21-19-34-17-14-24(21)31(37)38-5/h7,9,14,17,19-20,22-23,25-30,35-36H,6,8,10-13,15-16,18H2,1-5H3/b9-7+/t20-,22-,23-,25-,26+,27+,28+,29+,30-,32-,33-/m1/s1
InChIKeyKXTPAFDOHKYKKE-SFZYAFTMSA-N
XLogP6.53
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.76
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-carboxylate?
The IUPAC name of methyl 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-carboxylate (CID 130352750) is methyl 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-carboxylate.
What is the SMILES notation for methyl 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-carboxylate?
The canonical SMILES for methyl 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-carboxylate 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)OC)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.
What is the InChIKey of methyl 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-carboxylate?
The InChIKey is KXTPAFDOHKYKKE-SFZYAFTMSA-N. The full InChI is InChI=1S/C33H49NO4/c1-6-23-28-18-22(35)12-15-33(28,4)27-13-16-32(3)25(10-11-26(32)29(27)30(23)36)20(2)8-7-9-21-19-34-17-14-24(21)31(37)38-5/h7,9,14,17,19-20,22-23,25-30,35-36H,6,8,10-13,15-16,18H2,1-5H3/b9-7+/t20-,22-,23-,25-,26+,27+,28+,29+,30-,32-,33-/m1/s1.
What are the key properties of methyl 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-carboxylate?
methyl 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-carboxylate has a molecular weight of 523.76 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-carboxylate is sourced from PubChem (CID 130352750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).