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

C39H50N2O2 — CID 89143120

IUPAC(4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESC=C(Cc1ccccc1)N[C@]12CCC(C)(C)CC1C1C(=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/C39H50N2O2/c1-25(20-26-12-10-9-11-13-26)41-39-18-16-34(2,3)23-28(39)32-29(42)21-31-36(6)22-27(24-40)33(43)35(4,5)30(36)14-15-37(31,7)38(32,8)17-19-39/h9-13,21-22,28,30,32,41H,1,14-20,23H2,2-8H3/t28?,30-,32?,36-,37+,38+,39-/m0/s1
InChIKeyWFWZFUILCXVWCU-SFNMPMFMSA-N
MW578.84 g/mol
LogP8.30
Rot. Bonds4

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

(4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (PubChem CID 89143120) has the molecular formula C39H50N2O2 and a molecular weight of 578.84 g/mol. Its IUPAC name is (4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.

Molecular Properties

Compound Name(4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
PubChem CID89143120
Molecular FormulaC39H50N2O2
Molecular Weight578.84 g/mol
Exact Mass578.39
IUPAC Name(4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
SMILESC=C(Cc1ccccc1)N[C@]12CCC(C)(C)CC1C1C(=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/C39H50N2O2/c1-25(20-26-12-10-9-11-13-26)41-39-18-16-34(2,3)23-28(39)32-29(42)21-31-36(6)22-27(24-40)33(43)35(4,5)30(36)14-15-37(31,7)38(32,8)17-19-39/h9-13,21-22,28,30,32,41H,1,14-20,23H2,2-8H3/t28?,30-,32?,36-,37+,38+,39-/m0/s1
InChIKeyWFWZFUILCXVWCU-SFNMPMFMSA-N
XLogP8.30
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-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,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The IUPAC name of (4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile (CID 89143120) is (4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile.
What is the SMILES notation for (4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The canonical SMILES for (4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is C=C(Cc1ccccc1)N[C@]12CCC(C)(C)CC1C1C(=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,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
The InChIKey is WFWZFUILCXVWCU-SFNMPMFMSA-N. The full InChI is InChI=1S/C39H50N2O2/c1-25(20-26-12-10-9-11-13-26)41-39-18-16-34(2,3)23-28(39)32-29(42)21-31-36(6)22-27(24-40)33(43)35(4,5)30(36)14-15-37(31,7)38(32,8)17-19-39/h9-13,21-22,28,30,32,41H,1,14-20,23H2,2-8H3/t28?,30-,32?,36-,37+,38+,39-/m0/s1.
What are the key properties of (4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile?
(4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile has a molecular weight of 578.84 g/mol, XLogP of 8.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(3-phenylprop-1-en-2-ylamino)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile is sourced from PubChem (CID 89143120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).