[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate

C41H59NO5 — CID 127031718

IUPAC[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C41H59NO5/c1-26(43)46-31-24-38(7)32(37(5,6)34(31)47-27(2)44)17-18-40(9)33(38)16-15-29-30-23-36(3,4)19-21-41(30,22-20-39(29,40)8)35(45)42-25-28-13-11-10-12-14-28/h10-15,30-34H,16-25H2,1-9H3,(H,42,45)/t30-,31+,32-,33+,34-,38-,39+,40+,41-/m0/s1
InChIKeyBFRXPUWFFUXTML-QQAODYGRSA-N
MW645.93 g/mol
LogP8.58
Rot. Bonds5

About [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate

[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate (PubChem CID 127031718) has the molecular formula C41H59NO5 and a molecular weight of 645.93 g/mol. Its IUPAC name is [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
PubChem CID127031718
Molecular FormulaC41H59NO5
Molecular Weight645.93 g/mol
Exact Mass645.44
IUPAC Name[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C41H59NO5/c1-26(43)46-31-24-38(7)32(37(5,6)34(31)47-27(2)44)17-18-40(9)33(38)16-15-29-30-23-36(3,4)19-21-41(30,22-20-39(29,40)8)35(45)42-25-28-13-11-10-12-14-28/h10-15,30-34H,16-25H2,1-9H3,(H,42,45)/t30-,31+,32-,33+,34-,38-,39+,40+,41-/m0/s1
InChIKeyBFRXPUWFFUXTML-QQAODYGRSA-N
XLogP8.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.93
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
CID 155546238
methyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 24739979
propyl (4aR,6aS,6aS,6bS,8aR,10R,11S,12aR,14bS)-10,11-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 95369492
dimethyl 2,3-diacetyloxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
CID 163000804
methyl (4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-11-acetyloxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 57397350
[(2R,3R,4R,6aR,6bS,8aS,14bR)-2,3-diacetyloxy-8a-[(4-bromophenyl)carbamoyl]-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl acetate
CID 175666039
[8a-(2-hydroxyethylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 123873936
[(3R,4aS,6aR,6bR,8aS,12aR,14aR,14bS)-8a-[2-(dimethylamino)ethylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 98551772
[(3R,4aS,6aR,6bR,8aS,12aR,14aR,14bR)-8a-[2-(dimethylamino)ethylcarbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 98551780
(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-diacetyloxy-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-carboxylic acid
CID 131865887
10,11-diacetyloxy-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-carboxylic acid
CID 73022349
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(thiophene-2-carbonyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 102593456

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
The IUPAC name of [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate (CID 127031718) is [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
The canonical SMILES for [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
The InChIKey is BFRXPUWFFUXTML-QQAODYGRSA-N. The full InChI is InChI=1S/C41H59NO5/c1-26(43)46-31-24-38(7)32(37(5,6)34(31)47-27(2)44)17-18-40(9)33(38)16-15-29-30-23-36(3,4)19-21-41(30,22-20-39(29,40)8)35(45)42-25-28-13-11-10-12-14-28/h10-15,30-34H,16-25H2,1-9H3,(H,42,45)/t30-,31+,32-,33+,34-,38-,39+,40+,41-/m0/s1.
What are the key properties of [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
[(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate has a molecular weight of 645.93 g/mol, XLogP of 8.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-8a-(benzylcarbamoyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate is sourced from PubChem (CID 127031718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).