3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate

C35H50N2O4 — CID 144797089

IUPAC3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate
SMILESCCNC(=O)OCCCC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C1CC(C)(C)CC2
InChIInChI=1S/C35H50N2O4/c1-8-37-30(40)41-17-9-12-35-14-10-23-28(24(35)20-31(2,3)15-16-35)25(38)18-27-33(23,6)13-11-26-32(4,5)29(39)22(21-36)19-34(26,27)7/h18-19,23-24,26,28H,8-17,20H2,1-7H3,(H,37,40)
InChIKeyUCELPWXVBIRRCA-UHFFFAOYSA-N
MW562.80 g/mol
LogP7.34
Rot. Bonds5

About 3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate

3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate (PubChem CID 144797089) has the molecular formula C35H50N2O4 and a molecular weight of 562.80 g/mol. Its IUPAC name is 3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate.

Molecular Properties

Compound Name3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate
PubChem CID144797089
Molecular FormulaC35H50N2O4
Molecular Weight562.80 g/mol
Exact Mass562.38
IUPAC Name3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate
SMILESCCNC(=O)OCCCC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C1CC(C)(C)CC2
InChIInChI=1S/C35H50N2O4/c1-8-37-30(40)41-17-9-12-35-14-10-23-28(24(35)20-31(2,3)15-16-35)25(38)18-27-33(23,6)13-11-26-32(4,5)29(39)22(21-36)19-34(26,27)7/h18-19,23-24,26,28H,8-17,20H2,1-7H3,(H,37,40)
InChIKeyUCELPWXVBIRRCA-UHFFFAOYSA-N
XLogP7.34
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate?
The IUPAC name of 3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate (CID 144797089) is 3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate.
What is the SMILES notation for 3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate?
The canonical SMILES for 3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate is CCNC(=O)OCCCC12CCC3C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C1CC(C)(C)CC2.
What is the InChIKey of 3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate?
The InChIKey is UCELPWXVBIRRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O4/c1-8-37-30(40)41-17-9-12-35-14-10-23-28(24(35)20-31(2,3)15-16-35)25(38)18-27-33(23,6)13-11-26-32(4,5)29(39)22(21-36)19-34(26,27)7/h18-19,23-24,26,28H,8-17,20H2,1-7H3,(H,37,40).
What are the key properties of 3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate?
3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate has a molecular weight of 562.80 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-cyano-2,2,6b,9,9,12a-hexamethyl-10,14-dioxo-3,4,5,6,6a,7,8,8a,14a,14b-decahydro-1H-picen-4a-yl)propyl N-ethylcarbamate is sourced from PubChem (CID 144797089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).