(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile

C32H45N5O2 — CID 46183487

IUPAC(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile
SMILESCn1nnc([C@@H]2CC(C)(C)CC3C2CC[C@]2(C)C3C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]32C)n1
InChIInChI=1S/C32H45N5O2/c1-28(2)15-20-19(21(16-28)27-34-36-37(8)35-27)9-11-32(7)25(20)22(38)13-24-30(5)14-18(17-33)26(39)29(3,4)23(30)10-12-31(24,32)6/h14,19-21,23-25H,9-13,15-16H2,1-8H3/t19?,20?,21-,23+,24-,25?,30+,31-,32-/m1/s1
InChIKeyQNKBNAAJYNORDO-XBZUBFHDSA-N
MW531.75 g/mol
LogP5.83
Rot. Bonds1

About (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile

(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile (PubChem CID 46183487) has the molecular formula C32H45N5O2 and a molecular weight of 531.75 g/mol. Its IUPAC name is (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile
PubChem CID46183487
Molecular FormulaC32H45N5O2
Molecular Weight531.75 g/mol
Exact Mass531.36
IUPAC Name(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile
SMILESCn1nnc([C@@H]2CC(C)(C)CC3C2CC[C@]2(C)C3C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]32C)n1
InChIInChI=1S/C32H45N5O2/c1-28(2)15-20-19(21(16-28)27-34-36-37(8)35-27)9-11-32(7)25(20)22(38)13-24-30(5)14-18(17-33)26(39)29(3,4)23(30)10-12-31(24,32)6/h14,19-21,23-25H,9-13,15-16H2,1-8H3/t19?,20?,21-,23+,24-,25?,30+,31-,32-/m1/s1
InChIKeyQNKBNAAJYNORDO-XBZUBFHDSA-N
XLogP5.83
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.75
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile with MolForge

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Related Compounds

(4aR,6aR,6aR,6bR,9R,12aR,14aR,14bR)-2-isocyano-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-3,13-dione
CID 88955994
(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(5-methyl-1,3,4-thiadiazol-2-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile
CID 46183488
(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-N-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carboxamide
CID 90234358
(4R,4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-N'-acetyl-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,6a,7,8,8a,13,14a,14b-dodecahydro-1H-picene-4-carbohydrazide
CID 67048047
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 134564881
(6aR,6bR,8aR,14aR,14bR)-8a-ethenyl-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 89429211
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(oxiran-2-yl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 87290226
8a-(cyanomethylamino)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 72530185
(4aR,6aR,6aR,6bR,8aR,12aS,14aR,14bR)-8a-(2-cyanoethyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 163447301
(4aR,6aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(cyanomethylamino)methyl]-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 87290438
2-[(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicen-4a-yl]acetic acid
CID 67433721
(4aR,6bR,8aS,14aR)-8a-(1-hydroxypropyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 70964050

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile?
The IUPAC name of (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile (CID 46183487) is (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile.
What is the SMILES notation for (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile?
The canonical SMILES for (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile is Cn1nnc([C@@H]2CC(C)(C)CC3C2CC[C@]2(C)C3C(=O)C[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@]32C)n1.
What is the InChIKey of (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile?
The InChIKey is QNKBNAAJYNORDO-XBZUBFHDSA-N. The full InChI is InChI=1S/C32H45N5O2/c1-28(2)15-20-19(21(16-28)27-34-36-37(8)35-27)9-11-32(7)25(20)22(38)13-24-30(5)14-18(17-33)26(39)29(3,4)23(30)10-12-31(24,32)6/h14,19-21,23-25H,9-13,15-16H2,1-8H3/t19?,20?,21-,23+,24-,25?,30+,31-,32-/m1/s1.
What are the key properties of (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile?
(4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile has a molecular weight of 531.75 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6bR,9R,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methyltetrazol-5-yl)-3,13-dioxo-5,6,6a,7,8,8a,9,10,12,12a,14,14a-dodecahydro-4aH-picene-2-carbonitrile is sourced from PubChem (CID 46183487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).