benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate

C39H53NO6 — CID 175609803

IUPACbenzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate
SMILESCOC(=O)CNC(=O)C1CCC2(C)C(CCC3(C)C4CCC5(C)CCC(C(=O)OCc6ccccc6)CC5C4=CC(=O)C32)C1(C)C
InChIInChI=1S/C39H53NO6/c1-36(2)28(34(43)40-22-32(42)45-6)14-18-39(5)31(36)15-19-38(4)27-13-17-37(3)16-12-25(20-29(37)26(27)21-30(41)33(38)39)35(44)46-23-24-10-8-7-9-11-24/h7-11,21,25,27-29,31,33H,12-20,22-23H2,1-6H3,(H,40,43)
InChIKeyPEYQNSQAPSYKAP-UHFFFAOYSA-N
MW631.85 g/mol
LogP6.84
Rot. Bonds6

About benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate

benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate (PubChem CID 175609803) has the molecular formula C39H53NO6 and a molecular weight of 631.85 g/mol. Its IUPAC name is benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate
PubChem CID175609803
Molecular FormulaC39H53NO6
Molecular Weight631.85 g/mol
Exact Mass631.39
IUPAC Namebenzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate
SMILESCOC(=O)CNC(=O)C1CCC2(C)C(CCC3(C)C4CCC5(C)CCC(C(=O)OCc6ccccc6)CC5C4=CC(=O)C32)C1(C)C
InChIInChI=1S/C39H53NO6/c1-36(2)28(34(43)40-22-32(42)45-6)14-18-39(5)31(36)15-19-38(4)27-13-17-37(3)16-12-25(20-29(37)26(27)21-30(41)33(38)39)35(44)46-23-24-10-8-7-9-11-24/h7-11,21,25,27-29,31,33H,12-20,22-23H2,1-6H3,(H,40,43)
InChIKeyPEYQNSQAPSYKAP-UHFFFAOYSA-N
XLogP6.84
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.85
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate with MolForge

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Related Compounds

benzyl 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate;chloromethane
CID 142548338
(2S,4aS,6bS,10S,12aS)-4a,6b,9,9,10,12a-hexamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid
CID 142321883
10-amino-4a,6b,9,12a-tetramethyl-13-oxo-1,2,3,4,5,6,6a,6a,7,8,8a,9,10,11,12,14b-hexadecahydropicene-2-carboxylic acid
CID 154678096
benzyl (2S,4aS,6aS,6bR,8aS,10S,12aS,14bR)-10-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 170128522
10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone
CID 142548311
methyl (2S)-10-hydroxy-2,4a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-2-carboxylate
CID 142168483
benzyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(3-methoxy-3-oxopropanoyl)amino]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 138502269
2-O-benzyl 10-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-2-oxoethyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate
CID 138502383
2-O-benzyl 10-O-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl] (2S,4aS,6aR,6aS,6bR,8aS,10S,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,10-dicarboxylate
CID 164725382
(4aS,6aR,6aS,6bR,12aS,14bS)-10-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CID 123845558
[(3S,4aR,6aS,8aS,11S,12aR,14aS,14bS)-4,4,6a,8a,11,14b-hexamethyl-11-(methylsulfanylcarbamoyl)-14-oxo-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,14a-tetradecahydropicen-3-yl] acetate
CID 163867346
benzyl (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 57182521

Frequently Asked Questions

What is the IUPAC name of benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate?
The IUPAC name of benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate (CID 175609803) is benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate.
What is the SMILES notation for benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate?
The canonical SMILES for benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate is COC(=O)CNC(=O)C1CCC2(C)C(CCC3(C)C4CCC5(C)CCC(C(=O)OCc6ccccc6)CC5C4=CC(=O)C32)C1(C)C.
What is the InChIKey of benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate?
The InChIKey is PEYQNSQAPSYKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53NO6/c1-36(2)28(34(43)40-22-32(42)45-6)14-18-39(5)31(36)15-19-38(4)27-13-17-37(3)16-12-25(20-29(37)26(27)21-30(41)33(38)39)35(44)46-23-24-10-8-7-9-11-24/h7-11,21,25,27-29,31,33H,12-20,22-23H2,1-6H3,(H,40,43).
What are the key properties of benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate?
benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate has a molecular weight of 631.85 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 10-[(2-methoxy-2-oxoethyl)carbamoyl]-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 175609803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).