(3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid

C32H51NO6 — CID 167634899

IUPAC(3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid
SMILESCCC(C)[C@H](CC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C32H51NO6/c1-6-18(2)23(16-28(35)27(33)17-29(36)37)30(38)39-21-11-13-31(4)20(15-21)7-8-22-25-10-9-24(19(3)34)32(25,5)14-12-26(22)31/h18,20-27H,6-17,33H2,1-5H3,(H,36,37)/t18?,20-,21+,22-,23-,24+,25-,26-,27-,31-,32+/m0/s1
InChIKeyDBVKQNVHWZKAHU-ZSAYQXSFSA-N
MW545.76 g/mol
LogP5.57
Rot. Bonds10

About (3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid

(3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid (PubChem CID 167634899) has the molecular formula C32H51NO6 and a molecular weight of 545.76 g/mol. Its IUPAC name is (3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid.

Molecular Properties

Compound Name(3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid
PubChem CID167634899
Molecular FormulaC32H51NO6
Molecular Weight545.76 g/mol
Exact Mass545.37
IUPAC Name(3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid
SMILESCCC(C)[C@H](CC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C32H51NO6/c1-6-18(2)23(16-28(35)27(33)17-29(36)37)30(38)39-21-11-13-31(4)20(15-21)7-8-22-25-10-9-24(19(3)34)32(25,5)14-12-26(22)31/h18,20-27H,6-17,33H2,1-5H3,(H,36,37)/t18?,20-,21+,22-,23-,24+,25-,26-,27-,31-,32+/m0/s1
InChIKeyDBVKQNVHWZKAHU-ZSAYQXSFSA-N
XLogP5.57
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.76
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid with MolForge

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Related Compounds

[(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5,6-dimethyl-4-oxo-2-propan-2-ylheptanoate
CID 167642467
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,5S)-5-amino-6-(4-hydroxyphenyl)-4-oxo-2-propan-2-ylhexanoate
CID 167603946
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-methyl-2-(2-methylpropyl)-4-oxooctanoate
CID 167625756
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-6-hydroxy-2-(2-methylpropyl)-4-oxohexanoate
CID 167627717
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,5S)-5-amino-2-(4-aminobutyl)-6-methyl-4-oxooctanoate
CID 167659455
[(8R,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,3-dimethylbutanoate
CID 165153994
(2S)-5-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-amino-5-oxopentanoic acid
CID 66797568
(6R)-6-[(3R,10S,13R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
CID 140901474
4-[(3R,5R,9R,10S,13R,14S)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-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 69298113
[(3R,5S,10S,13S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trichloroacetate
CID 155133919
(6R)-6-[(3R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-iodohexanoic acid
CID 126640800
1-O-[[(3R,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-(1,3-dihydroxypropan-2-yl) 3-methylpentanedioate
CID 166704124

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid?
The IUPAC name of (3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid (CID 167634899) is (3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid.
What is the SMILES notation for (3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid?
The canonical SMILES for (3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid is CCC(C)[C@H](CC(=O)[C@@H](N)CC(=O)O)C(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.
What is the InChIKey of (3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid?
The InChIKey is DBVKQNVHWZKAHU-ZSAYQXSFSA-N. The full InChI is InChI=1S/C32H51NO6/c1-6-18(2)23(16-28(35)27(33)17-29(36)37)30(38)39-21-11-13-31(4)20(15-21)7-8-22-25-10-9-24(19(3)34)32(25,5)14-12-26(22)31/h18,20-27H,6-17,33H2,1-5H3,(H,36,37)/t18?,20-,21+,22-,23-,24+,25-,26-,27-,31-,32+/m0/s1.
What are the key properties of (3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid?
(3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid has a molecular weight of 545.76 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]-3-amino-7-methyl-4-oxononanoic acid is sourced from PubChem (CID 167634899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).