(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

C33H50NO5P — CID 146506162

IUPAC(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
SMILESCOP(=O)(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)OC
InChIInChI=1S/C33H50NO5P/c1-28(2)12-14-33(20-40(37,38-8)39-9)15-13-32(7)26(22(33)18-28)23(35)16-25-30(5)17-21(19-34)27(36)29(3,4)24(30)10-11-31(25,32)6/h16-17,22,24,26-27,36H,10-15,18,20H2,1-9H3/t22-,24-,26-,27?,30-,31+,32+,33+/m0/s1
InChIKeyRQCFYGHJNQEBTF-VCEVVPIVSA-N
MW571.74 g/mol
LogP7.48
Rot. Bonds4

About (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

(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 (PubChem CID 146506162) has the molecular formula C33H50NO5P and a molecular weight of 571.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146506162
Molecular FormulaC33H50NO5P
Molecular Weight571.74 g/mol
Exact Mass571.34
IUPAC Name(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
SMILESCOP(=O)(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)OC
InChIInChI=1S/C33H50NO5P/c1-28(2)12-14-33(20-40(37,38-8)39-9)15-13-32(7)26(22(33)18-28)23(35)16-25-30(5)17-21(19-34)27(36)29(3,4)24(30)10-11-31(25,32)6/h16-17,22,24,26-27,36H,10-15,18,20H2,1-9H3/t22-,24-,26-,27?,30-,31+,32+,33+/m0/s1
InChIKeyRQCFYGHJNQEBTF-VCEVVPIVSA-N
XLogP7.48
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
methyl 3-[(4aR,6aR,6bS,8aR,12aS,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]propanoate
CID 170093272
(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,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]acetic acid
CID 67433918
(6aS,6bR,8aR,14bS)-8a-(3-hydroxypropyl)-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 166848862
tert-butyl 3-(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)propanoate
CID 123555810
(4aR,6aR,6aS,6bR,8aS,12aS,14bR)-8a-(dimethylphosphorylmethyl)-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 162698755
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(methylsulfinylmethyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CID 156875037
methyl (4aS,6aR,6bS,9R,12aS)-11-cyano-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
CID 145281576

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COP(=O)(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)OC.
What is the InChIKey of (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?
The InChIKey is RQCFYGHJNQEBTF-VCEVVPIVSA-N. The full InChI is InChI=1S/C33H50NO5P/c1-28(2)12-14-33(20-40(37,38-8)39-9)15-13-32(7)26(22(33)18-28)23(35)16-25-30(5)17-21(19-34)27(36)29(3,4)24(30)10-11-31(25,32)6/h16-17,22,24,26-27,36H,10-15,18,20H2,1-9H3/t22-,24-,26-,27?,30-,31+,32+,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 571.74 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146506162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).