N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one

C32H47NO3 — CID 144934972

IUPACN,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2C3CC(C)CCC3(C)CCC12C.CCN(C=O)CC
InChIInChI=1S/C27H36O2.C5H11NO/c1-16-8-10-25(3)12-13-27(5)19(21(25)14-16)9-11-26(4)20-15-22(28)24(29)17(2)18(20)6-7-23(26)27;1-3-6(4-2)5-7/h6-7,15-16,19,21,29H,8-14H2,1-5H3;5H,3-4H2,1-2H3
InChIKeyMSOIHFHVCRCXHD-UHFFFAOYSA-N
MW493.73 g/mol
LogP7.34
Rot. Bonds3

About N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one

N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one (PubChem CID 144934972) has the molecular formula C32H47NO3 and a molecular weight of 493.73 g/mol. Its IUPAC name is N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one.

Molecular Properties

Compound NameN,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
PubChem CID144934972
Molecular FormulaC32H47NO3
Molecular Weight493.73 g/mol
Exact Mass493.36
IUPAC NameN,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2C3CC(C)CCC3(C)CCC12C.CCN(C=O)CC
InChIInChI=1S/C27H36O2.C5H11NO/c1-16-8-10-25(3)12-13-27(5)19(21(25)14-16)9-11-26(4)20-15-22(28)24(29)17(2)18(20)6-7-23(26)27;1-3-6(4-2)5-7/h6-7,15-16,19,21,29H,8-14H2,1-5H3;5H,3-4H2,1-2H3
InChIKeyMSOIHFHVCRCXHD-UHFFFAOYSA-N
XLogP7.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one?
The IUPAC name of N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one (CID 144934972) is N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one.
What is the SMILES notation for N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one?
The canonical SMILES for N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one is CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2C3CC(C)CCC3(C)CCC12C.CCN(C=O)CC.
What is the InChIKey of N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one?
The InChIKey is MSOIHFHVCRCXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2.C5H11NO/c1-16-8-10-25(3)12-13-27(5)19(21(25)14-16)9-11-26(4)20-15-22(28)24(29)17(2)18(20)6-7-23(26)27;1-3-6(4-2)5-7/h6-7,15-16,19,21,29H,8-14H2,1-5H3;5H,3-4H2,1-2H3.
What are the key properties of N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one?
N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one has a molecular weight of 493.73 g/mol, XLogP of 7.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylformamide;3-hydroxy-4,6b,8a,11,14a-pentamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicen-2-one is sourced from PubChem (CID 144934972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).