[(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate

C34H43N3O5 — CID 170139045

IUPAC[(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(c5nnc(C)o5)CCC4[C@]3(C)CC[C@H]21
InChIInChI=1S/C34H43N3O5/c1-19-36-37-29(42-19)34-11-8-22-27(23(34)16-30(3,4)12-13-34)24(39)14-26-31(22,5)10-9-25-32(26,6)15-21(17-35)28(40)33(25,7)18-41-20(2)38/h14-15,22-23,25,27H,8-13,16,18H2,1-7H3/t22?,23?,25-,27?,31+,32+,33+,34-/m1/s1
InChIKeyAGJIQXRDORFKCG-APPQWVCWSA-N
MW573.73 g/mol
LogP6.00
Rot. Bonds3

About [(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate

[(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate (PubChem CID 170139045) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is [(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate
PubChem CID170139045
Molecular FormulaC34H43N3O5
Molecular Weight573.73 g/mol
Exact Mass573.32
IUPAC Name[(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate
SMILESCC(=O)OC[C@]1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(c5nnc(C)o5)CCC4[C@]3(C)CC[C@H]21
InChIInChI=1S/C34H43N3O5/c1-19-36-37-29(42-19)34-11-8-22-27(23(34)16-30(3,4)12-13-34)24(39)14-26-31(22,5)10-9-25-32(26,6)15-21(17-35)28(40)33(25,7)18-41-20(2)38/h14-15,22-23,25,27H,8-13,16,18H2,1-7H3/t22?,23?,25-,27?,31+,32+,33+,34-/m1/s1
InChIKeyAGJIQXRDORFKCG-APPQWVCWSA-N
XLogP6.00
TPSA123.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate?
The IUPAC name of [(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate (CID 170139045) is [(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate.
What is the SMILES notation for [(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate?
The canonical SMILES for [(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate is CC(=O)OC[C@]1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C4C5CC(C)(C)CC[C@]5(c5nnc(C)o5)CCC4[C@]3(C)CC[C@H]21.
What is the InChIKey of [(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate?
The InChIKey is AGJIQXRDORFKCG-APPQWVCWSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-19-36-37-29(42-19)34-11-8-22-27(23(34)16-30(3,4)12-13-34)24(39)14-26-31(22,5)10-9-25-32(26,6)15-21(17-35)28(40)33(25,7)18-41-20(2)38/h14-15,22-23,25,27H,8-13,16,18H2,1-7H3/t22?,23?,25-,27?,31+,32+,33+,34-/m1/s1.
What are the key properties of [(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate?
[(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate has a molecular weight of 573.73 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,6aS,8aR,14bS)-2-cyano-4,6a,11,11,14b-pentamethyl-8a-(5-methyl-1,3,4-oxadiazol-2-yl)-3,13-dioxo-5,6,6a,6b,7,8,9,10,12,12a-decahydro-4aH-picen-4-yl]methyl acetate is sourced from PubChem (CID 170139045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).