[(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate

C43H61NO7 — CID 71467321

IUPAC[(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C43H61NO7/c1-26-17-20-43(38(48)44-24-31-13-11-10-12-14-31)22-21-41(8)32(36(43)27(26)2)15-16-35-39(6)23-33(50-29(4)46)37(51-30(5)47)40(7,25-49-28(3)45)34(39)18-19-42(35,41)9/h10-15,26-27,33-37H,16-25H2,1-9H3,(H,44,48)/t26-,27+,33-,34-,35-,36+,37+,39+,40+,41-,42-,43+/m1/s1
InChIKeyGJUIQDAWVOGWRT-JSLFXHDISA-N
MW703.96 g/mol
LogP7.98
Rot. Bonds7

About [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate

[(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate (PubChem CID 71467321) has the molecular formula C43H61NO7 and a molecular weight of 703.96 g/mol. Its IUPAC name is [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate
PubChem CID71467321
Molecular FormulaC43H61NO7
Molecular Weight703.96 g/mol
Exact Mass703.44
IUPAC Name[(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C43H61NO7/c1-26-17-20-43(38(48)44-24-31-13-11-10-12-14-31)22-21-41(8)32(36(43)27(26)2)15-16-35-39(6)23-33(50-29(4)46)37(51-30(5)47)40(7,25-49-28(3)45)34(39)18-19-42(35,41)9/h10-15,26-27,33-37H,16-25H2,1-9H3,(H,44,48)/t26-,27+,33-,34-,35-,36+,37+,39+,40+,41-,42-,43+/m1/s1
InChIKeyGJUIQDAWVOGWRT-JSLFXHDISA-N
XLogP7.98
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.96
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate (CID 71467321) is [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate is CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate?
The InChIKey is GJUIQDAWVOGWRT-JSLFXHDISA-N. The full InChI is InChI=1S/C43H61NO7/c1-26-17-20-43(38(48)44-24-31-13-11-10-12-14-31)22-21-41(8)32(36(43)27(26)2)15-16-35-39(6)23-33(50-29(4)46)37(51-30(5)47)40(7,25-49-28(3)45)34(39)18-19-42(35,41)9/h10-15,26-27,33-37H,16-25H2,1-9H3,(H,44,48)/t26-,27+,33-,34-,35-,36+,37+,39+,40+,41-,42-,43+/m1/s1.
What are the key properties of [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate?
[(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate has a molecular weight of 703.96 g/mol, XLogP of 7.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(benzylcarbamoyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-4-yl]methyl acetate is sourced from PubChem (CID 71467321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).