(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide

C29H44N2O3 — CID 163044968

IUPAC(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide
SMILESC[C@H](CCC(=O)Nc1cccnc1)[C@@H]1CC[C@@H]2[C@H]3[C@@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@@H]3O
InChIInChI=1S/C29H44N2O3/c1-18(6-9-26(34)31-20-5-4-14-30-17-20)22-7-8-23-27-24(11-13-29(22,23)3)28(2)12-10-21(32)15-19(28)16-25(27)33/h4-5,14,17-19,21-25,27,32-33H,6-13,15-16H2,1-3H3,(H,31,34)/t18-,19-,21-,22+,23-,24-,25+,27+,28+,29-/m1/s1
InChIKeyMSLLTPAWMJEVBY-IZSDZKASSA-N
MW468.68 g/mol
LogP5.43
Rot. Bonds5

About (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide

(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide (PubChem CID 163044968) has the molecular formula C29H44N2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide.

Molecular Properties

Compound Name(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide
PubChem CID163044968
Molecular FormulaC29H44N2O3
Molecular Weight468.68 g/mol
Exact Mass468.34
IUPAC Name(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide
SMILESC[C@H](CCC(=O)Nc1cccnc1)[C@@H]1CC[C@@H]2[C@H]3[C@@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@@H]3O
InChIInChI=1S/C29H44N2O3/c1-18(6-9-26(34)31-20-5-4-14-30-17-20)22-7-8-23-27-24(11-13-29(22,23)3)28(2)12-10-21(32)15-19(28)16-25(27)33/h4-5,14,17-19,21-25,27,32-33H,6-13,15-16H2,1-3H3,(H,31,34)/t18-,19-,21-,22+,23-,24-,25+,27+,28+,29-/m1/s1
InChIKeyMSLLTPAWMJEVBY-IZSDZKASSA-N
XLogP5.43
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide?
The IUPAC name of (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide (CID 163044968) is (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide.
What is the SMILES notation for (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide?
The canonical SMILES for (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide is C[C@H](CCC(=O)Nc1cccnc1)[C@@H]1CC[C@@H]2[C@H]3[C@@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@@H]3O.
What is the InChIKey of (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide?
The InChIKey is MSLLTPAWMJEVBY-IZSDZKASSA-N. The full InChI is InChI=1S/C29H44N2O3/c1-18(6-9-26(34)31-20-5-4-14-30-17-20)22-7-8-23-27-24(11-13-29(22,23)3)28(2)12-10-21(32)15-19(28)16-25(27)33/h4-5,14,17-19,21-25,27,32-33H,6-13,15-16H2,1-3H3,(H,31,34)/t18-,19-,21-,22+,23-,24-,25+,27+,28+,29-/m1/s1.
What are the key properties of (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide?
(4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide has a molecular weight of 468.68 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5R,7S,8R,9R,10S,13R,14R,17S)-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]-N-pyridin-3-ylpentanamide is sourced from PubChem (CID 163044968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).