(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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide

C29H46N2O3S — CID 52994341

IUPAC(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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide
SMILESCc1nc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)sc1C
InChIInChI=1S/C29H46N2O3S/c1-16(6-9-25(34)31-27-30-17(2)18(3)35-27)21-7-8-22-26-23(11-13-29(21,22)5)28(4)12-10-20(32)14-19(28)15-24(26)33/h16,19-24,26,32-33H,6-15H2,1-5H3,(H,30,31,34)/t16-,19+,20-,21-,22+,23+,24+,26+,28+,29-/m1/s1
InChIKeyKHIPFAUEFHSFAI-FSXOJXJGSA-N
MW502.77 g/mol
LogP6.11
Rot. Bonds5

About (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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide

(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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide (PubChem CID 52994341) has the molecular formula C29H46N2O3S and a molecular weight of 502.77 g/mol. Its IUPAC name is (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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide.

Molecular Properties

Compound Name(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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide
PubChem CID52994341
Molecular FormulaC29H46N2O3S
Molecular Weight502.77 g/mol
Exact Mass502.32
IUPAC Name(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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide
SMILESCc1nc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)sc1C
InChIInChI=1S/C29H46N2O3S/c1-16(6-9-25(34)31-27-30-17(2)18(3)35-27)21-7-8-22-26-23(11-13-29(21,22)5)28(4)12-10-20(32)14-19(28)15-24(26)33/h16,19-24,26,32-33H,6-15H2,1-5H3,(H,30,31,34)/t16-,19+,20-,21-,22+,23+,24+,26+,28+,29-/m1/s1
InChIKeyKHIPFAUEFHSFAI-FSXOJXJGSA-N
XLogP6.11
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide with MolForge

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Related Compounds

(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-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 52994416
(4R)-4-[(3R,5R,7S,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]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 124868457
ethyl 2-[2-[4-(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)pentanoylamino]-1,3-thiazol-4-yl]acetate
CID 75973914
(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,5R,7R,8R,9R,10S,13R,14R,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]pentanoate
CID 11876176
(4R)-4-[(3S,5R,7R,8S,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]pentanoate
CID 11865481
ethyl 4-methyl-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]-1,3-thiazole-5-carboxylate
CID 78149797
trisodium;tris((4R)-4-[(3S,7S,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]pentanoate)
CID 173325210
tris((4R)-4-[(3R,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]pentanoate);iron(3+)
CID 22943229
sodium 4-[(3R,5S,7R,9S,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]pentanoate
CID 23679096
(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
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14R,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]pentanoic acid
CID 162953595

Frequently Asked Questions

What is the IUPAC name of (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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide?
The IUPAC name of (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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide (CID 52994341) is (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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide.
What is the SMILES notation for (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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide?
The canonical SMILES for (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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide is Cc1nc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)sc1C.
What is the InChIKey of (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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide?
The InChIKey is KHIPFAUEFHSFAI-FSXOJXJGSA-N. The full InChI is InChI=1S/C29H46N2O3S/c1-16(6-9-25(34)31-27-30-17(2)18(3)35-27)21-7-8-22-26-23(11-13-29(21,22)5)28(4)12-10-20(32)14-19(28)15-24(26)33/h16,19-24,26,32-33H,6-15H2,1-5H3,(H,30,31,34)/t16-,19+,20-,21-,22+,23+,24+,26+,28+,29-/m1/s1.
What are the key properties of (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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide?
(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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide has a molecular weight of 502.77 g/mol, XLogP of 6.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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-(4,5-dimethyl-1,3-thiazol-2-yl)pentanamide is sourced from PubChem (CID 52994341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).