10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone

C37H58N2O6 — CID 142548311

IUPAC10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC12CCC(C(=O)O)CC1C1=CC(=O)C3C(C)(CCC4C(C)(C)C(C=O)CCC43C)C1CC2.COCC(=O)N1CCN(C)CC1
InChIInChI=1S/C29H42O4.C8H16N2O2/c1-26(2)18(16-30)7-12-29(5)23(26)9-13-28(4)20-8-11-27(3)10-6-17(25(32)33)14-21(27)19(20)15-22(31)24(28)29;1-9-3-5-10(6-4-9)8(11)7-12-2/h15-18,20-21,23-24H,6-14H2,1-5H3,(H,32,33);3-7H2,1-2H3
InChIKeyPJMSNFXBJVONAS-UHFFFAOYSA-N
MW626.88 g/mol
LogP5.49
Rot. Bonds4

About 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone

10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 142548311) has the molecular formula C37H58N2O6 and a molecular weight of 626.88 g/mol. Its IUPAC name is 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID142548311
Molecular FormulaC37H58N2O6
Molecular Weight626.88 g/mol
Exact Mass626.43
IUPAC Name10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC12CCC(C(=O)O)CC1C1=CC(=O)C3C(C)(CCC4C(C)(C)C(C=O)CCC43C)C1CC2.COCC(=O)N1CCN(C)CC1
InChIInChI=1S/C29H42O4.C8H16N2O2/c1-26(2)18(16-30)7-12-29(5)23(26)9-13-28(4)20-8-11-27(3)10-6-17(25(32)33)14-21(27)19(20)15-22(31)24(28)29;1-9-3-5-10(6-4-9)8(11)7-12-2/h15-18,20-21,23-24H,6-14H2,1-5H3,(H,32,33);3-7H2,1-2H3
InChIKeyPJMSNFXBJVONAS-UHFFFAOYSA-N
XLogP5.49
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone (CID 142548311) is 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone is CC12CCC(C(=O)O)CC1C1=CC(=O)C3C(C)(CCC4C(C)(C)C(C=O)CCC43C)C1CC2.COCC(=O)N1CCN(C)CC1.
What is the InChIKey of 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is PJMSNFXBJVONAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O4.C8H16N2O2/c1-26(2)18(16-30)7-12-29(5)23(26)9-13-28(4)20-8-11-27(3)10-6-17(25(32)33)14-21(27)19(20)15-22(31)24(28)29;1-9-3-5-10(6-4-9)8(11)7-12-2/h15-18,20-21,23-24H,6-14H2,1-5H3,(H,32,33);3-7H2,1-2H3.
What are the key properties of 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone?
10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 626.88 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-formyl-4a,6b,9,9,12a-pentamethyl-13-oxo-2,3,4,5,6,6a,6a,7,8,8a,10,11,12,14b-tetradecahydro-1H-picene-2-carboxylic acid;2-methoxy-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 142548311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).