[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate

C40H57NO5 — CID 155521393

IUPAC[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(NC(=O)c5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C40H57NO5/c1-24-17-20-40(41-35(44)28-13-11-10-12-14-28)22-21-38(8)29(33(40)25(24)2)15-16-32-37(7)23-30(45-26(3)42)34(46-27(4)43)36(5,6)31(37)18-19-39(32,38)9/h10-15,24-25,30-34H,16-23H2,1-9H3,(H,41,44)/t24-,25+,30+,31+,32-,33+,34+,37+,38-,39-,40+/m1/s1
InChIKeyHXWMKMFDKQOECS-AJVQDCKBSA-N
MW631.90 g/mol
LogP8.30
Rot. Bonds4

About [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate

[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate (PubChem CID 155521393) has the molecular formula C40H57NO5 and a molecular weight of 631.90 g/mol. Its IUPAC name is [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate
PubChem CID155521393
Molecular FormulaC40H57NO5
Molecular Weight631.90 g/mol
Exact Mass631.42
IUPAC Name[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(NC(=O)c5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C40H57NO5/c1-24-17-20-40(41-35(44)28-13-11-10-12-14-28)22-21-38(8)29(33(40)25(24)2)15-16-32-37(7)23-30(45-26(3)42)34(46-27(4)43)36(5,6)31(37)18-19-39(32,38)9/h10-15,24-25,30-34H,16-23H2,1-9H3,(H,41,44)/t24-,25+,30+,31+,32-,33+,34+,37+,38-,39-,40+/m1/s1
InChIKeyHXWMKMFDKQOECS-AJVQDCKBSA-N
XLogP8.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.90
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate?
The IUPAC name of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate (CID 155521393) is [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate?
The canonical SMILES for [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate is CC(=O)O[C@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(NC(=O)c5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate?
The InChIKey is HXWMKMFDKQOECS-AJVQDCKBSA-N. The full InChI is InChI=1S/C40H57NO5/c1-24-17-20-40(41-35(44)28-13-11-10-12-14-28)22-21-38(8)29(33(40)25(24)2)15-16-32-37(7)23-30(45-26(3)42)34(46-27(4)43)36(5,6)31(37)18-19-39(32,38)9/h10-15,24-25,30-34H,16-23H2,1-9H3,(H,41,44)/t24-,25+,30+,31+,32-,33+,34+,37+,38-,39-,40+/m1/s1.
What are the key properties of [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate?
[(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate has a molecular weight of 631.90 g/mol, XLogP of 8.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-3-acetyloxy-8a-benzamido-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-2-yl] acetate is sourced from PubChem (CID 155521393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).