[(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(isoquinolin-4-ylcarbamoyl)-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

C45H60N2O7 — CID 134141464

IUPAC[(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(isoquinolin-4-ylcarbamoyl)-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)Nc5cncc6ccccc56)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H60N2O7/c1-26-16-19-45(40(51)47-34-24-46-23-31-12-10-11-13-32(31)34)21-20-43(8)33(38(45)27(26)2)14-15-37-41(6)22-35(53-29(4)49)39(54-30(5)50)42(7,25-52-28(3)48)36(41)17-18-44(37,43)9/h10-14,23-24,26-27,35-39H,15-22,25H2,1-9H3,(H,47,51)/t26-,27+,35-,36-,37-,38+,39+,41+,42+,43-,44-,45+/m1/s1
InChIKeyMRNJMZKKCVFBLJ-MOLWYWGKSA-N
MW740.98 g/mol
LogP8.85
Rot. Bonds6

About [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(isoquinolin-4-ylcarbamoyl)-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-(isoquinolin-4-ylcarbamoyl)-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 134141464) has the molecular formula C45H60N2O7 and a molecular weight of 740.98 g/mol. Its IUPAC name is [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(isoquinolin-4-ylcarbamoyl)-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-(isoquinolin-4-ylcarbamoyl)-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 CID134141464
Molecular FormulaC45H60N2O7
Molecular Weight740.98 g/mol
Exact Mass740.44
IUPAC Name[(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(isoquinolin-4-ylcarbamoyl)-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)Nc5cncc6ccccc56)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H60N2O7/c1-26-16-19-45(40(51)47-34-24-46-23-31-12-10-11-13-32(31)34)21-20-43(8)33(38(45)27(26)2)14-15-37-41(6)22-35(53-29(4)49)39(54-30(5)50)42(7,25-52-28(3)48)36(41)17-18-44(37,43)9/h10-14,23-24,26-27,35-39H,15-22,25H2,1-9H3,(H,47,51)/t26-,27+,35-,36-,37-,38+,39+,41+,42+,43-,44-,45+/m1/s1
InChIKeyMRNJMZKKCVFBLJ-MOLWYWGKSA-N
XLogP8.85
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.98
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(isoquinolin-4-ylcarbamoyl)-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-(isoquinolin-4-ylcarbamoyl)-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-(isoquinolin-4-ylcarbamoyl)-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 134141464) is [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(isoquinolin-4-ylcarbamoyl)-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-(isoquinolin-4-ylcarbamoyl)-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-(isoquinolin-4-ylcarbamoyl)-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)Nc5cncc6ccccc56)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-(isoquinolin-4-ylcarbamoyl)-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 MRNJMZKKCVFBLJ-MOLWYWGKSA-N. The full InChI is InChI=1S/C45H60N2O7/c1-26-16-19-45(40(51)47-34-24-46-23-31-12-10-11-13-32(31)34)21-20-43(8)33(38(45)27(26)2)14-15-37-41(6)22-35(53-29(4)49)39(54-30(5)50)42(7,25-52-28(3)48)36(41)17-18-44(37,43)9/h10-14,23-24,26-27,35-39H,15-22,25H2,1-9H3,(H,47,51)/t26-,27+,35-,36-,37-,38+,39+,41+,42+,43-,44-,45+/m1/s1.
What are the key properties of [(2R,3R,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-2,3-diacetyloxy-8a-(isoquinolin-4-ylcarbamoyl)-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-(isoquinolin-4-ylcarbamoyl)-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 740.98 g/mol, XLogP of 8.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(isoquinolin-4-ylcarbamoyl)-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 134141464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).