N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide

C38H48N2O3 — CID 154268809

IUPACN-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide
SMILESCC1(C)CC[C@@]2(NC(=O)Cc3ccccc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1
InChIInChI=1S/C38H48N2O3/c1-33(2)15-17-38(40-30(42)19-24-11-9-8-10-12-24)18-16-37(7)31(26(38)22-33)27(41)20-29-35(5)21-25(23-39)32(43)34(3,4)28(35)13-14-36(29,37)6/h8-12,20-21,26,28,31H,13-19,22H2,1-7H3,(H,40,42)/t26-,28-,31-,35+,36-,37+,38+/m0/s1
InChIKeyHTHYDDUVMBWJIN-MVBHATRYSA-N
MW580.81 g/mol
LogP7.32
Rot. Bonds3

About N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide

N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide (PubChem CID 154268809) has the molecular formula C38H48N2O3 and a molecular weight of 580.81 g/mol. Its IUPAC name is N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide
PubChem CID154268809
Molecular FormulaC38H48N2O3
Molecular Weight580.81 g/mol
Exact Mass580.37
IUPAC NameN-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide
SMILESCC1(C)CC[C@@]2(NC(=O)Cc3ccccc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1
InChIInChI=1S/C38H48N2O3/c1-33(2)15-17-38(40-30(42)19-24-11-9-8-10-12-24)18-16-37(7)31(26(38)22-33)27(41)20-29-35(5)21-25(23-39)32(43)34(3,4)28(35)13-14-36(29,37)6/h8-12,20-21,26,28,31H,13-19,22H2,1-7H3,(H,40,42)/t26-,28-,31-,35+,36-,37+,38+/m0/s1
InChIKeyHTHYDDUVMBWJIN-MVBHATRYSA-N
XLogP7.32
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide?
The IUPAC name of N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide (CID 154268809) is N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide.
What is the SMILES notation for N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide?
The canonical SMILES for N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide is CC1(C)CC[C@@]2(NC(=O)Cc3ccccc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]2C1.
What is the InChIKey of N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide?
The InChIKey is HTHYDDUVMBWJIN-MVBHATRYSA-N. The full InChI is InChI=1S/C38H48N2O3/c1-33(2)15-17-38(40-30(42)19-24-11-9-8-10-12-24)18-16-37(7)31(26(38)22-33)27(41)20-29-35(5)21-25(23-39)32(43)34(3,4)28(35)13-14-36(29,37)6/h8-12,20-21,26,28,31H,13-19,22H2,1-7H3,(H,40,42)/t26-,28-,31-,35+,36-,37+,38+/m0/s1.
What are the key properties of N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide?
N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide has a molecular weight of 580.81 g/mol, XLogP of 7.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6aR,6bR,8aR,12aR,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]-2-phenylacetamide is sourced from PubChem (CID 154268809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).