(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-ylmethyl)pentanamide

C30H46N2O3 — CID 163085360

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-ylmethyl)pentanamide

(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-ylmethyl)pentanamide (PubChem CID 163085360) has the molecular formula C30H46N2O3 and a molecular weight of 482.71 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-ylmethyl)pentanamide.

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-ylmethyl)pentanamide
• PubChem CID: 163085360
• Molecular Formula: C30H46N2O3
• Molecular Weight: 482.71 g/mol
• Exact Mass: 482.35
• 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-ylmethyl)pentanamide
• SMILES: C[C@H](CCC(=O)NCc1cccnc1)[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
• InChI: InChI=1S/C30H46N2O3/c1-19(6-9-27(35)32-18-20-5-4-14-31-17-20)23-7-8-24-28-25(11-13-30(23,24)3)29(2)12-10-22(33)15-21(29)16-26(28)34/h4-5,14,17,19,21-26,28,33-34H,6-13,15-16,18H2,1-3H3,(H,32,35)/t19-,21-,22-,23+,24-,25-,26+,28+,29+,30-/m1/s1
• InChIKey: RVZKCJDKHIMLLG-UJCHMMLXSA-N
• XLogP: 5.10
• TPSA: 82.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.71
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-ylmethyl)pentanamide?

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-ylmethyl)pentanamide (CID 163085360) 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-ylmethyl)pentanamide.

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-ylmethyl)pentanamide?

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-ylmethyl)pentanamide is C[C@H](CCC(=O)NCc1cccnc1)[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-ylmethyl)pentanamide?

The InChIKey is RVZKCJDKHIMLLG-UJCHMMLXSA-N. The full InChI is InChI=1S/C30H46N2O3/c1-19(6-9-27(35)32-18-20-5-4-14-31-17-20)23-7-8-24-28-25(11-13-30(23,24)3)29(2)12-10-22(33)15-21(29)16-26(28)34/h4-5,14,17,19,21-26,28,33-34H,6-13,15-16,18H2,1-3H3,(H,32,35)/t19-,21-,22-,23+,24-,25-,26+,28+,29+,30-/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-ylmethyl)pentanamide?

(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-ylmethyl)pentanamide has a molecular weight of 482.71 g/mol, XLogP of 5.10, 6 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-ylmethyl)pentanamide is sourced from PubChem (CID 163085360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).