N-(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)propanamide

C33H46N2O3 — CID 77232757

IUPACN-(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)propanamide
SMILESCCC(=O)NC12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2
InChIInChI=1S/C33H46N2O3/c1-9-25(37)35-33-14-12-28(2,3)18-21(33)26-22(36)16-24-30(6)17-20(19-34)27(38)29(4,5)23(30)10-11-31(24,7)32(26,8)13-15-33/h16-17,21,23,26H,9-15,18H2,1-8H3,(H,35,37)
InChIKeyGTBWGDPMQABIQD-UHFFFAOYSA-N
MW518.74 g/mol
LogP6.48
Rot. Bonds2

About N-(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)propanamide

N-(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)propanamide (PubChem CID 77232757) has the molecular formula C33H46N2O3 and a molecular weight of 518.74 g/mol. Its IUPAC name is N-(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)propanamide.

Molecular Properties

Compound NameN-(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)propanamide
PubChem CID77232757
Molecular FormulaC33H46N2O3
Molecular Weight518.74 g/mol
Exact Mass518.35
IUPAC NameN-(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)propanamide
SMILESCCC(=O)NC12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2
InChIInChI=1S/C33H46N2O3/c1-9-25(37)35-33-14-12-28(2,3)18-21(33)26-22(36)16-24-30(6)17-20(19-34)27(38)29(4,5)23(30)10-11-31(24,7)32(26,8)13-15-33/h16-17,21,23,26H,9-15,18H2,1-8H3,(H,35,37)
InChIKeyGTBWGDPMQABIQD-UHFFFAOYSA-N
XLogP6.48
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(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)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(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)propanamide?
The IUPAC name of N-(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)propanamide (CID 77232757) is N-(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)propanamide.
What is the SMILES notation for N-(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)propanamide?
The canonical SMILES for N-(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)propanamide is CCC(=O)NC12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2.
What is the InChIKey of N-(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)propanamide?
The InChIKey is GTBWGDPMQABIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O3/c1-9-25(37)35-33-14-12-28(2,3)18-21(33)26-22(36)16-24-30(6)17-20(19-34)27(38)29(4,5)23(30)10-11-31(24,7)32(26,8)13-15-33/h16-17,21,23,26H,9-15,18H2,1-8H3,(H,35,37).
What are the key properties of N-(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)propanamide?
N-(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)propanamide has a molecular weight of 518.74 g/mol, XLogP of 6.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(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)propanamide is sourced from PubChem (CID 77232757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).