[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate

C35H50N2O5 — CID 118570898

IUPAC[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(COC(=O)C(CC(N)=O)N(C)C)CC[C@@]3(C)CC[C@]12C
InChIInChI=1S/C35H50N2O5/c1-21-22-9-10-26-33(4,23(22)17-25(38)29(21)40)14-16-35(6)27-19-31(2,11-12-32(27,3)13-15-34(26,35)5)20-42-30(41)24(37(7)8)18-28(36)39/h9-10,17,24,27,40H,11-16,18-20H2,1-8H3,(H2,36,39)/t24?,27-,31-,32+,33+,34-,35+/m1/s1
InChIKeyRDQPENRIFWAIDO-NYXIFEPFSA-N
MW578.79 g/mol
LogP5.96
Rot. Bonds6

About [(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate

[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate (PubChem CID 118570898) has the molecular formula C35H50N2O5 and a molecular weight of 578.79 g/mol. Its IUPAC name is [(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate
PubChem CID118570898
Molecular FormulaC35H50N2O5
Molecular Weight578.79 g/mol
Exact Mass578.37
IUPAC Name[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(COC(=O)C(CC(N)=O)N(C)C)CC[C@@]3(C)CC[C@]12C
InChIInChI=1S/C35H50N2O5/c1-21-22-9-10-26-33(4,23(22)17-25(38)29(21)40)14-16-35(6)27-19-31(2,11-12-32(27,3)13-15-34(26,35)5)20-42-30(41)24(37(7)8)18-28(36)39/h9-10,17,24,27,40H,11-16,18-20H2,1-8H3,(H2,36,39)/t24?,27-,31-,32+,33+,34-,35+/m1/s1
InChIKeyRDQPENRIFWAIDO-NYXIFEPFSA-N
XLogP5.96
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate with MolForge

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Related Compounds

[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl carbamate
CID 118570856
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
N-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide
CID 129067587
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-11-[[1-hydroxyethyl(methyl)amino]methyl]-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 146610449
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790
(2-methoxy-2-oxoethyl) (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 59428287
prop-2-ynyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 162665206
methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6a,9,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 85182479
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-N-propan-2-yl-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197171

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate?
The IUPAC name of [(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate (CID 118570898) is [(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate.
What is the SMILES notation for [(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate?
The canonical SMILES for [(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(COC(=O)C(CC(N)=O)N(C)C)CC[C@@]3(C)CC[C@]12C.
What is the InChIKey of [(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate?
The InChIKey is RDQPENRIFWAIDO-NYXIFEPFSA-N. The full InChI is InChI=1S/C35H50N2O5/c1-21-22-9-10-26-33(4,23(22)17-25(38)29(21)40)14-16-35(6)27-19-31(2,11-12-32(27,3)13-15-34(26,35)5)20-42-30(41)24(37(7)8)18-28(36)39/h9-10,17,24,27,40H,11-16,18-20H2,1-8H3,(H2,36,39)/t24?,27-,31-,32+,33+,34-,35+/m1/s1.
What are the key properties of [(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate?
[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate has a molecular weight of 578.79 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl 4-amino-2-(dimethylamino)-4-oxobutanoate is sourced from PubChem (CID 118570898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).