N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide

C33H47NO3 — CID 170196358

IUPACN-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide
SMILESCC[C@@]12CC[C@@]3(C)C4=CC(=O)C(O)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(CN(C)C(C)=O)C[C@H]12
InChIInChI=1S/C33H47NO3/c1-9-33-17-15-31(6)24-18-25(36)28(37)21(2)23(24)10-11-26(31)32(33,7)16-14-30(5)13-12-29(4,19-27(30)33)20-34(8)22(3)35/h10-11,18,27,37H,9,12-17,19-20H2,1-8H3/t27-,29-,30-,31+,32-,33+/m1/s1
InChIKeyOUWZHVGEEVEBAH-ANCVDJAISA-N
MW505.74 g/mol
LogP7.48
Rot. Bonds3

About N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide

N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide (PubChem CID 170196358) has the molecular formula C33H47NO3 and a molecular weight of 505.74 g/mol. Its IUPAC name is N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide
PubChem CID170196358
Molecular FormulaC33H47NO3
Molecular Weight505.74 g/mol
Exact Mass505.36
IUPAC NameN-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide
SMILESCC[C@@]12CC[C@@]3(C)C4=CC(=O)C(O)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(CN(C)C(C)=O)C[C@H]12
InChIInChI=1S/C33H47NO3/c1-9-33-17-15-31(6)24-18-25(36)28(37)21(2)23(24)10-11-26(31)32(33,7)16-14-30(5)13-12-29(4,19-27(30)33)20-34(8)22(3)35/h10-11,18,27,37H,9,12-17,19-20H2,1-8H3/t27-,29-,30-,31+,32-,33+/m1/s1
InChIKeyOUWZHVGEEVEBAH-ANCVDJAISA-N
XLogP7.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide with MolForge

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Related Compounds

(6aS,6bS,8aS,11R,12aR,14aR)-11-[(dimethylamino)methyl]-6a-ethyl-3-hydroxy-4,6b,8a,11,14a-pentamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 146609988
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
N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methanesulfonamide
CID 146610466
ethyl N-[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamate
CID 146609696
(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
(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
[(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
(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
(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
[(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
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
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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide (CID 170196358) is N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide is CC[C@@]12CC[C@@]3(C)C4=CC(=O)C(O)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(CN(C)C(C)=O)C[C@H]12.
What is the InChIKey of N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide?
The InChIKey is OUWZHVGEEVEBAH-ANCVDJAISA-N. The full InChI is InChI=1S/C33H47NO3/c1-9-33-17-15-31(6)24-18-25(36)28(37)21(2)23(24)10-11-26(31)32(33,7)16-14-30(5)13-12-29(4,19-27(30)33)20-34(8)22(3)35/h10-11,18,27,37H,9,12-17,19-20H2,1-8H3/t27-,29-,30-,31+,32-,33+/m1/s1.
What are the key properties of N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide?
N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide has a molecular weight of 505.74 g/mol, XLogP of 7.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10-hydroxy-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 170196358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).