(4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

C30H46N2O4 — CID 163086485

IUPAC(4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESC[C@H](CCC(=O)NCc1cccnc1)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C
InChIInChI=1S/C30H46N2O4/c1-18(6-9-27(36)32-17-19-5-4-12-31-16-19)22-7-8-23-28-24(15-26(35)30(22,23)3)29(2)11-10-21(33)13-20(29)14-25(28)34/h4-5,12,16,18,20-26,28,33-35H,6-11,13-15,17H2,1-3H3,(H,32,36)/t18-,20-,21-,22+,23-,24-,25-,26+,28+,29+,30-/m1/s1
InChIKeyBTUDVRAFZMGNEC-ODAKGPPXSA-N
MW498.71 g/mol
LogP4.08
Rot. Bonds6

About (4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide

(4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 163086485) has the molecular formula C30H46N2O4 and a molecular weight of 498.71 g/mol. Its IUPAC name is (4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

Compound Name(4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
PubChem CID163086485
Molecular FormulaC30H46N2O4
Molecular Weight498.71 g/mol
Exact Mass498.35
IUPAC Name(4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
SMILESC[C@H](CCC(=O)NCc1cccnc1)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C
InChIInChI=1S/C30H46N2O4/c1-18(6-9-27(36)32-17-19-5-4-12-31-16-19)22-7-8-23-28-24(15-26(35)30(22,23)3)29(2)11-10-21(33)13-20(29)14-25(28)34/h4-5,12,16,18,20-26,28,33-35H,6-11,13-15,17H2,1-3H3,(H,32,36)/t18-,20-,21-,22+,23-,24-,25-,26+,28+,29+,30-/m1/s1
InChIKeyBTUDVRAFZMGNEC-ODAKGPPXSA-N
XLogP4.08
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.71
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide with MolForge

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Related Compounds

(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
(4R)-N-[(3,5-dimethoxyphenyl)methyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 155532462
(4R)-N-ethyl-4-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 162064203
(4R)-N-(2,2-diphenylethyl)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 155554738
(4R)-N-[(2-methoxyphenyl)methyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide
CID 71692223
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 124784623
2-[[(4S)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 99564987
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid;2-[[(4R)-4-[(3R,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 87185386
2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid
CID 755
2-[[(4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
CID 171153505
(4S)-N-benzyl-4-[(3S,5R,7R,8S,9R,10R,13S,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]pentanamide
CID 133141953
2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetate
CID 3841386

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The IUPAC name of (4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide (CID 163086485) is (4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide.
What is the SMILES notation for (4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The canonical SMILES for (4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is C[C@H](CCC(=O)NCc1cccnc1)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C.
What is the InChIKey of (4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
The InChIKey is BTUDVRAFZMGNEC-ODAKGPPXSA-N. The full InChI is InChI=1S/C30H46N2O4/c1-18(6-9-27(36)32-17-19-5-4-12-31-16-19)22-7-8-23-28-24(15-26(35)30(22,23)3)29(2)11-10-21(33)13-20(29)14-25(28)34/h4-5,12,16,18,20-26,28,33-35H,6-11,13-15,17H2,1-3H3,(H,32,36)/t18-,20-,21-,22+,23-,24-,25-,26+,28+,29+,30-/m1/s1.
What are the key properties of (4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide?
(4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 498.71 g/mol, XLogP of 4.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(pyridin-3-ylmethyl)-4-[(3R,5R,7R,8R,9R,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 163086485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).