[(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate

C41H59NO7 — CID 56837818

IUPAC[(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)C2CC[C@]3(C)C(CC=C4C5[C@](C(=O)Nc6ccccc6CO)(CC[C@@H](C)[C@@]5(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C41H59NO7/c1-25-15-20-41(35(46)42-30-12-10-9-11-28(30)23-43)22-21-38(6)29(34(41)40(25,8)47)13-14-32-36(4)18-17-33(49-27(3)45)37(5,24-48-26(2)44)31(36)16-19-39(32,38)7/h9-13,25,31-34,43,47H,14-24H2,1-8H3,(H,42,46)/t25-,31?,32?,33+,34?,36+,37+,38-,39-,40-,41+/m1/s1
InChIKeyLPNMFJRSRQLPBH-GGOMCHNLSA-N
MW677.92 g/mol
LogP7.36
Rot. Bonds6

About [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate

[(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate (PubChem CID 56837818) has the molecular formula C41H59NO7 and a molecular weight of 677.92 g/mol. Its IUPAC name is [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate
PubChem CID56837818
Molecular FormulaC41H59NO7
Molecular Weight677.92 g/mol
Exact Mass677.43
IUPAC Name[(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)C2CC[C@]3(C)C(CC=C4C5[C@](C(=O)Nc6ccccc6CO)(CC[C@@H](C)[C@@]5(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O
InChIInChI=1S/C41H59NO7/c1-25-15-20-41(35(46)42-30-12-10-9-11-28(30)23-43)22-21-38(6)29(34(41)40(25,8)47)13-14-32-36(4)18-17-33(49-27(3)45)37(5,24-48-26(2)44)31(36)16-19-39(32,38)7/h9-13,25,31-34,43,47H,14-24H2,1-8H3,(H,42,46)/t25-,31?,32?,33+,34?,36+,37+,38-,39-,40-,41+/m1/s1
InChIKeyLPNMFJRSRQLPBH-GGOMCHNLSA-N
XLogP7.36
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.92
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate with MolForge

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Related Compounds

[(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate
CID 56838038
10-acetyloxy-9-(acetyloxymethyl)-1-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 85400193
(2S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-4a-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 102146742
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (1S,6aS,6bR,9R,10S,12aR)-1,10-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 163058373
1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162963114
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162866122
ethyl 2-[[(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate
CID 15403110
[(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 132527538
[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]methyl acetate
CID 168679858
2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]ethyl acetate
CID 44564499
(1R,2S,4aS,6aR,6aS,6bS,8aS,10S,12aS,14bR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162954304
(1R,2R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 93326870

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate?
The IUPAC name of [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate (CID 56837818) is [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate?
The canonical SMILES for [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate is CC(=O)OC[C@@]1(C)C2CC[C@]3(C)C(CC=C4C5[C@](C(=O)Nc6ccccc6CO)(CC[C@@H](C)[C@@]5(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate?
The InChIKey is LPNMFJRSRQLPBH-GGOMCHNLSA-N. The full InChI is InChI=1S/C41H59NO7/c1-25-15-20-41(35(46)42-30-12-10-9-11-28(30)23-43)22-21-38(6)29(34(41)40(25,8)47)13-14-32-36(4)18-17-33(49-27(3)45)37(5,24-48-26(2)44)31(36)16-19-39(32,38)7/h9-13,25,31-34,43,47H,14-24H2,1-8H3,(H,42,46)/t25-,31?,32?,33+,34?,36+,37+,38-,39-,40-,41+/m1/s1.
What are the key properties of [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate?
[(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate has a molecular weight of 677.92 g/mol, XLogP of 7.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3-acetyloxy-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate is sourced from PubChem (CID 56837818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).