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

C32H45NO4 — CID 146609696

IUPACethyl 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
SMILESCCOC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(CC)[C@@H]2C1
InChIInChI=1S/C32H45NO4/c1-8-32-17-15-30(6)22-18-23(34)26(35)20(3)21(22)10-11-24(30)31(32,7)16-13-28(4)12-14-29(5,19-25(28)32)33-27(36)37-9-2/h10-11,18,25,35H,8-9,12-17,19H2,1-7H3,(H,33,36)/t25-,28-,29-,30+,31-,32+/m1/s1
InChIKeyRZUUFVLPZVTNEP-JSJVQHDDSA-N
MW507.72 g/mol
LogP7.50
Rot. Bonds3

About 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

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 (PubChem CID 146609696) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID146609696
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Nameethyl 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
SMILESCCOC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(CC)[C@@H]2C1
InChIInChI=1S/C32H45NO4/c1-8-32-17-15-30(6)22-18-23(34)26(35)20(3)21(22)10-11-24(30)31(32,7)16-13-28(4)12-14-29(5,19-25(28)32)33-27(36)37-9-2/h10-11,18,25,35H,8-9,12-17,19H2,1-7H3,(H,33,36)/t25-,28-,29-,30+,31-,32+/m1/s1
InChIKeyRZUUFVLPZVTNEP-JSJVQHDDSA-N
XLogP7.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
(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)-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
methyl (2S)-2-[[(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]carbamoylamino]-3-hydroxypropanoate
CID 177383086
methyl (2S)-2-[[(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]carbamoylamino]-4-methylsulfanylbutanoate
CID 177383088
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
(3R)-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]-3-hydroxypyrrolidine-1-carboxamide
CID 155427292
(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 carbamate
CID 118570856
(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
N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide
CID 170730108
N-[(2R,4aS,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetamide
CID 170730126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(CC)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is RZUUFVLPZVTNEP-JSJVQHDDSA-N. The full InChI is InChI=1S/C32H45NO4/c1-8-32-17-15-30(6)22-18-23(34)26(35)20(3)21(22)10-11-24(30)31(32,7)16-13-28(4)12-14-29(5,19-25(28)32)33-27(36)37-9-2/h10-11,18,25,35H,8-9,12-17,19H2,1-7H3,(H,33,36)/t25-,28-,29-,30+,31-,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 507.72 g/mol, XLogP of 7.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146609696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).