(4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile

C34H47N3O3 — CID 129234622

IUPAC(4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
SMILESCc1nnc(C[C@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@]5(C)C=C(C#N)C(O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)o1
InChIInChI=1S/C34H47N3O3/c1-20-36-37-26(40-20)18-34-13-11-29(2,3)17-22(34)27-23(38)15-25-31(6)16-21(19-35)28(39)30(4,5)24(31)9-10-32(25,7)33(27,8)12-14-34/h15-16,22,24,27-28,39H,9-14,17-18H2,1-8H3/t22?,24-,27?,28?,31-,32+,33+,34+/m0/s1
InChIKeyPBAOSCMGDQMDQO-KFAIKUQUSA-N
MW545.77 g/mol
LogP6.93
Rot. Bonds2

About (4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile

(4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile (PubChem CID 129234622) has the molecular formula C34H47N3O3 and a molecular weight of 545.77 g/mol. Its IUPAC name is (4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
PubChem CID129234622
Molecular FormulaC34H47N3O3
Molecular Weight545.77 g/mol
Exact Mass545.36
IUPAC Name(4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
SMILESCc1nnc(C[C@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@]5(C)C=C(C#N)C(O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)o1
InChIInChI=1S/C34H47N3O3/c1-20-36-37-26(40-20)18-34-13-11-29(2,3)17-22(34)27-23(38)15-25-31(6)16-21(19-35)28(39)30(4,5)24(31)9-10-32(25,7)33(27,8)12-14-34/h15-16,22,24,27-28,39H,9-14,17-18H2,1-8H3/t22?,24-,27?,28?,31-,32+,33+,34+/m0/s1
InChIKeyPBAOSCMGDQMDQO-KFAIKUQUSA-N
XLogP6.93
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile?
The IUPAC name of (4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile (CID 129234622) is (4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile.
What is the SMILES notation for (4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile?
The canonical SMILES for (4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile is Cc1nnc(C[C@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@]5(C)C=C(C#N)C(O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)o1.
What is the InChIKey of (4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile?
The InChIKey is PBAOSCMGDQMDQO-KFAIKUQUSA-N. The full InChI is InChI=1S/C34H47N3O3/c1-20-36-37-26(40-20)18-34-13-11-29(2,3)17-22(34)27-23(38)15-25-31(6)16-21(19-35)28(39)30(4,5)24(31)9-10-32(25,7)33(27,8)12-14-34/h15-16,22,24,27-28,39H,9-14,17-18H2,1-8H3/t22?,24-,27?,28?,31-,32+,33+,34+/m0/s1.
What are the key properties of (4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile?
(4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile has a molecular weight of 545.77 g/mol, XLogP of 6.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,6bR,8aR,14bS)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile is sourced from PubChem (CID 129234622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).