N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide

C29H52N2O4 — CID 170008497

IUPACN-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide
SMILESCC(CCN)NC(=O)CCC(C)C1CCC2(C)[C@H]3C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C29H52N2O4/c1-17(6-7-25(35)31-18(2)10-13-30)21-9-12-28(4)26-22(16-24(34)29(21,28)5)27(3)11-8-20(32)14-19(27)15-23(26)33/h17-24,26,32-34H,6-16,30H2,1-5H3,(H,31,35)/t17?,18?,19-,20+,21?,22?,23+,24-,26-,27-,28?,29-/m0/s1
InChIKeyWLUYCGOGIANOPY-GVTFVYBJSA-N
MW492.75 g/mol
LogP3.61
Rot. Bonds7

About N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide

N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide (PubChem CID 170008497) has the molecular formula C29H52N2O4 and a molecular weight of 492.75 g/mol. Its IUPAC name is N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide.

Molecular Properties

Compound NameN-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide
PubChem CID170008497
Molecular FormulaC29H52N2O4
Molecular Weight492.75 g/mol
Exact Mass492.39
IUPAC NameN-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide
SMILESCC(CCN)NC(=O)CCC(C)C1CCC2(C)[C@H]3C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C29H52N2O4/c1-17(6-7-25(35)31-18(2)10-13-30)21-9-12-28(4)26-22(16-24(34)29(21,28)5)27(3)11-8-20(32)14-19(27)15-23(26)33/h17-24,26,32-34H,6-16,30H2,1-5H3,(H,31,35)/t17?,18?,19-,20+,21?,22?,23+,24-,26-,27-,28?,29-/m0/s1
InChIKeyWLUYCGOGIANOPY-GVTFVYBJSA-N
XLogP3.61
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.75
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide with MolForge

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Related Compounds

6-amino-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]hexanoic acid
CID 19032058
(4R)-4-[(3R,5S,7R,8S,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]pentanehydrazide
CID 124837306
N-(4-aminobutyl)-4-[(3R,5S,7S,8R,14S)-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 157383334
(2R)-3-sulfanyl-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]propanoic acid
CID 102067040
(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
6-amino-N-[4-[[6-amino-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]hexanoyl]amino]phenyl]-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]hexanamide
CID 73347367
(4S)-N-(5-aminopentyl)-4-[(3S,5R,7S,8S,9R,10R,12R,13S,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 171117878
(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-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]pentanamide
CID 142613597
(2S)-3-methyl-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]butane-1-sulfonic acid
CID 172517780
N-(5,5-diaminohexan-2-yl)-4-(3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)pentanamide
CID 142559768
2-[[(4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-3-amino-7-hydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 170075695
4-(3,7,15-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)pentanoic acid
CID 78382420

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide?
The IUPAC name of N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide (CID 170008497) is N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide.
What is the SMILES notation for N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide?
The canonical SMILES for N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide is CC(CCN)NC(=O)CCC(C)C1CCC2(C)[C@H]3C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.
What is the InChIKey of N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide?
The InChIKey is WLUYCGOGIANOPY-GVTFVYBJSA-N. The full InChI is InChI=1S/C29H52N2O4/c1-17(6-7-25(35)31-18(2)10-13-30)21-9-12-28(4)26-22(16-24(34)29(21,28)5)27(3)11-8-20(32)14-19(27)15-23(26)33/h17-24,26,32-34H,6-16,30H2,1-5H3,(H,31,35)/t17?,18?,19-,20+,21?,22?,23+,24-,26-,27-,28?,29-/m0/s1.
What are the key properties of N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide?
N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide has a molecular weight of 492.75 g/mol, XLogP of 3.61, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutan-2-yl)-4-[(3R,5S,7R,8R,10S,12S,13R)-3,7,12-trihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanamide is sourced from PubChem (CID 170008497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).