(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile

C34H46N4O2 — CID 164588216

IUPAC(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
SMILESCc1cn(C[C@]23CC[C@@H](C)[C@H](C)[C@H]2[C@H]2C(=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)nn1
InChIInChI=1S/C34H46N4O2/c1-20-9-12-34(19-38-18-21(2)36-37-38)14-13-33(8)28(27(34)22(20)3)24(39)15-26-31(6)16-23(17-35)29(40)30(4,5)25(31)10-11-32(26,33)7/h15-16,18,20,22,25,27-28H,9-14,19H2,1-8H3/t20-,22+,25+,27+,28-,31+,32-,33-,34-/m1/s1
InChIKeyRBIRXSKSICEHHH-CKUBZWTNSA-N
MW542.77 g/mol
LogP6.66
Rot. Bonds2

About (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile

(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile (PubChem CID 164588216) has the molecular formula C34H46N4O2 and a molecular weight of 542.77 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
PubChem CID164588216
Molecular FormulaC34H46N4O2
Molecular Weight542.77 g/mol
Exact Mass542.36
IUPAC Name(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile
SMILESCc1cn(C[C@]23CC[C@@H](C)[C@H](C)[C@H]2[C@H]2C(=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)nn1
InChIInChI=1S/C34H46N4O2/c1-20-9-12-34(19-38-18-21(2)36-37-38)14-13-33(8)28(27(34)22(20)3)24(39)15-26-31(6)16-23(17-35)29(40)30(4,5)25(31)10-11-32(26,33)7/h15-16,18,20,22,25,27-28H,9-14,19H2,1-8H3/t20-,22+,25+,27+,28-,31+,32-,33-,34-/m1/s1
InChIKeyRBIRXSKSICEHHH-CKUBZWTNSA-N
XLogP6.66
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile?
The IUPAC name of (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile (CID 164588216) is (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile is Cc1cn(C[C@]23CC[C@@H](C)[C@H](C)[C@H]2[C@H]2C(=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)nn1.
What is the InChIKey of (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile?
The InChIKey is RBIRXSKSICEHHH-CKUBZWTNSA-N. The full InChI is InChI=1S/C34H46N4O2/c1-20-9-12-34(19-38-18-21(2)36-37-38)14-13-33(8)28(27(34)22(20)3)24(39)15-26-31(6)16-23(17-35)29(40)30(4,5)25(31)10-11-32(26,33)7/h15-16,18,20,22,25,27-28H,9-14,19H2,1-8H3/t20-,22+,25+,27+,28-,31+,32-,33-,34-/m1/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile?
(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile has a molecular weight of 542.77 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(4-methyltriazol-1-yl)methyl]-3,13-dioxo-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-2-carbonitrile is sourced from PubChem (CID 164588216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).