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

C40H58N2O5 — CID 155519540

IUPAC[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-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(NC(=O)Nc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C40H58N2O5/c1-25(43)46-30-24-37(7)31(36(5,6)33(30)47-26(2)44)17-18-39(9)32(37)16-15-28-29-23-35(3,4)19-21-40(29,22-20-38(28,39)8)42-34(45)41-27-13-11-10-12-14-27/h10-15,29-33H,16-24H2,1-9H3,(H2,41,42,45)/t29-,30-,31-,32+,33-,37-,38+,39+,40-/m0/s1
InChIKeyZLVGFVGUZISVOP-RHILXBEWSA-N
MW646.91 g/mol
LogP8.84
Rot. Bonds4

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

[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate (PubChem CID 155519540) has the molecular formula C40H58N2O5 and a molecular weight of 646.91 g/mol. Its IUPAC name is [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate
PubChem CID155519540
Molecular FormulaC40H58N2O5
Molecular Weight646.91 g/mol
Exact Mass646.43
IUPAC Name[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-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(NC(=O)Nc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
InChIInChI=1S/C40H58N2O5/c1-25(43)46-30-24-37(7)31(36(5,6)33(30)47-26(2)44)17-18-39(9)32(37)16-15-28-29-23-35(3,4)19-21-40(29,22-20-38(28,39)8)42-34(45)41-27-13-11-10-12-14-27/h10-15,29-33H,16-24H2,1-9H3,(H2,41,42,45)/t29-,30-,31-,32+,33-,37-,38+,39+,40-/m0/s1
InChIKeyZLVGFVGUZISVOP-RHILXBEWSA-N
XLogP8.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 58.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
The IUPAC name of [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate (CID 155519540) is [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
The canonical SMILES for [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-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(NC(=O)Nc5ccccc5)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,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
The InChIKey is ZLVGFVGUZISVOP-RHILXBEWSA-N. The full InChI is InChI=1S/C40H58N2O5/c1-25(43)46-30-24-37(7)31(36(5,6)33(30)47-26(2)44)17-18-39(9)32(37)16-15-28-29-23-35(3,4)19-21-40(29,22-20-38(28,39)8)42-34(45)41-27-13-11-10-12-14-27/h10-15,29-33H,16-24H2,1-9H3,(H2,41,42,45)/t29-,30-,31-,32+,33-,37-,38+,39+,40-/m0/s1.
What are the key properties of [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate?
[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate has a molecular weight of 646.91 g/mol, XLogP of 8.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-acetyloxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(phenylcarbamoylamino)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl] acetate is sourced from PubChem (CID 155519540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).