(4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide

C30H46N2O3 — CID 110210339

IUPAC(4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide
SMILESC[C@H](CCC(=O)NCc1ccccn1)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H46N2O3/c1-19(7-10-27(35)32-18-21-6-4-5-15-31-21)23-8-9-24-28-25(12-14-30(23,24)3)29(2)13-11-22(33)16-20(29)17-26(28)34/h4-6,15,19-20,22-26,28,33-34H,7-14,16-18H2,1-3H3,(H,32,35)/t19-,20?,22-,23?,24?,25?,26?,28?,29+,30-/m1/s1
InChIKeyPZIMRCURBIMAQI-ZBHWZGGXSA-N
MW482.71 g/mol
LogP5.10
Rot. Bonds6

About (4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide

(4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide (PubChem CID 110210339) has the molecular formula C30H46N2O3 and a molecular weight of 482.71 g/mol. Its IUPAC name is (4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide.

Molecular Properties

Compound Name(4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide
PubChem CID110210339
Molecular FormulaC30H46N2O3
Molecular Weight482.71 g/mol
Exact Mass482.35
IUPAC Name(4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide
SMILESC[C@H](CCC(=O)NCc1ccccn1)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C30H46N2O3/c1-19(7-10-27(35)32-18-21-6-4-5-15-31-21)23-8-9-24-28-25(12-14-30(23,24)3)29(2)13-11-22(33)16-20(29)17-26(28)34/h4-6,15,19-20,22-26,28,33-34H,7-14,16-18H2,1-3H3,(H,32,35)/t19-,20?,22-,23?,24?,25?,26?,28?,29+,30-/m1/s1
InChIKeyPZIMRCURBIMAQI-ZBHWZGGXSA-N
XLogP5.10
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide with MolForge

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Related Compounds

(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
(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
(4S)-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]-N-[(4-methoxyphenyl)methyl]pentanamide
CID 133141940
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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]-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 52994305
2-[[(4R)-4-[(3S,5R,7R,8S,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]pentanoyl]amino]acetic acid
CID 124784355
(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
(4S)-4-[(3S,5R,7R,8S,9R,10S,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]pentanehydrazide
CID 124916341
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-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-(3-hydroxypropyl)pentanamide
CID 102478051
sodium 2-[[(4R)-4-[(3R,5S,7R,10S,13R,17R)-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]pentanoyl]amino]acetate
CID 91758819
methyl (4R)-4-[(3S,5S,7R,10S,13R)-7-hydroxy-10,13-dimethyl-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 138742994
4-[(5R,8R,9R,10R,13S,14S,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]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,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]pentanoic acid
CID 138107681

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide?
The IUPAC name of (4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide (CID 110210339) is (4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide.
What is the SMILES notation for (4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide?
The canonical SMILES for (4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide is C[C@H](CCC(=O)NCc1ccccn1)C1CCC2C3C(O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide?
The InChIKey is PZIMRCURBIMAQI-ZBHWZGGXSA-N. The full InChI is InChI=1S/C30H46N2O3/c1-19(7-10-27(35)32-18-21-6-4-5-15-31-21)23-8-9-24-28-25(12-14-30(23,24)3)29(2)13-11-22(33)16-20(29)17-26(28)34/h4-6,15,19-20,22-26,28,33-34H,7-14,16-18H2,1-3H3,(H,32,35)/t19-,20?,22-,23?,24?,25?,26?,28?,29+,30-/m1/s1.
What are the key properties of (4R)-4-[(3R,7S,10S,13R)-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-2-ylmethyl)pentanamide?
(4R)-4-[(3R,7S,10S,13R)-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-2-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,7S,10S,13R)-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-2-ylmethyl)pentanamide is sourced from PubChem (CID 110210339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).