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

C32H48N2O2 — CID 155021726

IUPAC(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
SMILESCN(C)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H48N2O2/c1-27(2)12-14-32(34(8)9)15-13-31(7)25(21(32)18-27)22(35)16-24-29(5)17-20(19-33)26(36)28(3,4)23(29)10-11-30(24,31)6/h16-17,21,23,25-26,36H,10-15,18H2,1-9H3/t21-,23-,25-,26?,29-,30+,31+,32-/m0/s1
InChIKeyMVCAJOCSSZSXDQ-LMZYNOIJSA-N
MW492.75 g/mol
LogP6.31
Rot. Bonds1

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

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile (PubChem CID 155021726) has the molecular formula C32H48N2O2 and a molecular weight of 492.75 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
PubChem CID155021726
Molecular FormulaC32H48N2O2
Molecular Weight492.75 g/mol
Exact Mass492.37
IUPAC Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
SMILESCN(C)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C32H48N2O2/c1-27(2)12-14-32(34(8)9)15-13-31(7)25(21(32)18-27)22(35)16-24-29(5)17-20(19-33)26(36)28(3,4)23(29)10-11-30(24,31)6/h16-17,21,23,25-26,36H,10-15,18H2,1-9H3/t21-,23-,25-,26?,29-,30+,31+,32-/m0/s1
InChIKeyMVCAJOCSSZSXDQ-LMZYNOIJSA-N
XLogP6.31
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethoxyphosphorylmethyl)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile
CID 146506162
(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
[2-[[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8,8a,10,14a,14b-decahydro-1H-picen-4a-yl]amino]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 146506157
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylamino)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-3,13-dione
CID 59203289
[(4aS,6aR,6bS,8aR,12aS,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-ethylcarbamic acid
CID 66772943
(6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2,8a-dicarbonitrile
CID 70171176
[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxospiro[1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-9,1'-cyclopropane]-4a-yl] acetate
CID 166950371
(4aR,6aS,6aS,6bR,8aS,14bS)-8a-isocyanato-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 134527076
(4aR,6aS,6aS,6bR,8aR,14bS)-8a-ethyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 144797081
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 67433918
2-[(4aR,6aR,6bS,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]acetic acid
CID 58456495
2-[(4aR,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]propanoic acid
CID 67434522

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile?
The IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile (CID 155021726) is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile is CN(C)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile?
The InChIKey is MVCAJOCSSZSXDQ-LMZYNOIJSA-N. The full InChI is InChI=1S/C32H48N2O2/c1-27(2)12-14-32(34(8)9)15-13-31(7)25(21(32)18-27)22(35)16-24-29(5)17-20(19-33)26(36)28(3,4)23(29)10-11-30(24,31)6/h16-17,21,23,25-26,36H,10-15,18H2,1-9H3/t21-,23-,25-,26?,29-,30+,31+,32-/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile?
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile has a molecular weight of 492.75 g/mol, XLogP of 6.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(dimethylamino)-3-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-13-oxo-4a,5,6,6a,7,8,9,10,12,12a-decahydro-3H-picene-2-carbonitrile is sourced from PubChem (CID 155021726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).