(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

C38H47N3O3 — CID 54583962

IUPAC(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCC#Cc1nc(C)cn1C(=O)[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/C38H47N3O3/c1-10-11-29-40-23(2)22-41(29)32(44)38-16-14-33(3,4)20-25(38)30-26(42)18-28-35(7)19-24(21-39)31(43)34(5,6)27(35)12-13-36(28,8)37(30,9)15-17-38/h18-19,22,25,27,30H,12-17,20H2,1-9H3/t25-,27-,30-,35-,36+,37+,38-/m0/s1
InChIKeyIHKXUTQSNSLDKB-GGWPRHRGSA-N
MW593.81 g/mol
LogP7.42
Rot. Bonds1

About (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (PubChem CID 54583962) has the molecular formula C38H47N3O3 and a molecular weight of 593.81 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
PubChem CID54583962
Molecular FormulaC38H47N3O3
Molecular Weight593.81 g/mol
Exact Mass593.36
IUPAC Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESCC#Cc1nc(C)cn1C(=O)[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/C38H47N3O3/c1-10-11-29-40-23(2)22-41(29)32(44)38-16-14-33(3,4)20-25(38)30-26(42)18-28-35(7)19-24(21-39)31(43)34(5,6)27(35)12-13-36(28,8)37(30,9)15-17-38/h18-19,22,25,27,30H,12-17,20H2,1-9H3/t25-,27-,30-,35-,36+,37+,38-/m0/s1
InChIKeyIHKXUTQSNSLDKB-GGWPRHRGSA-N
XLogP7.42
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The IUPAC name of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (CID 54583962) is (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.
What is the SMILES notation for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The canonical SMILES for (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is CC#Cc1nc(C)cn1C(=O)[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)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The InChIKey is IHKXUTQSNSLDKB-GGWPRHRGSA-N. The full InChI is InChI=1S/C38H47N3O3/c1-10-11-29-40-23(2)22-41(29)32(44)38-16-14-33(3,4)20-25(38)30-26(42)18-28-35(7)19-24(21-39)31(43)34(5,6)27(35)12-13-36(28,8)37(30,9)15-17-38/h18-19,22,25,27,30H,12-17,20H2,1-9H3/t25-,27-,30-,35-,36+,37+,38-/m0/s1.
What are the key properties of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile has a molecular weight of 593.81 g/mol, XLogP of 7.42, 1 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,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(4-methyl-2-prop-1-ynylimidazole-1-carbonyl)-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is sourced from PubChem (CID 54583962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).