2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione

C35H56O3 — CID 118015877

IUPAC2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione
SMILESCC1=C(C(C)O)C(=O)C2(C)C(C)C3C(=O)C4C(C)CCC(CCC5(C)CCCCC5)C4CC3(C)CC2(C)C1
InChIInChI=1S/C35H56O3/c1-21-12-13-25(14-17-32(5)15-10-9-11-16-32)26-19-33(6)20-34(7)18-22(2)27(24(4)36)31(38)35(34,8)23(3)29(33)30(37)28(21)26/h21,23-26,28-29,36H,9-20H2,1-8H3
InChIKeyKTPUYGRBEXPZGV-UHFFFAOYSA-N
MW524.83 g/mol
LogP8.33
Rot. Bonds4

About 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione

2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione (PubChem CID 118015877) has the molecular formula C35H56O3 and a molecular weight of 524.83 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione
PubChem CID118015877
Molecular FormulaC35H56O3
Molecular Weight524.83 g/mol
Exact Mass524.42
IUPAC Name2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione
SMILESCC1=C(C(C)O)C(=O)C2(C)C(C)C3C(=O)C4C(C)CCC(CCC5(C)CCCCC5)C4CC3(C)CC2(C)C1
InChIInChI=1S/C35H56O3/c1-21-12-13-25(14-17-32(5)15-10-9-11-16-32)26-19-33(6)20-34(7)18-22(2)27(24(4)36)31(38)35(34,8)23(3)29(33)30(37)28(21)26/h21,23-26,28-29,36H,9-20H2,1-8H3
InChIKeyKTPUYGRBEXPZGV-UHFFFAOYSA-N
XLogP8.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione?
The IUPAC name of 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione (CID 118015877) is 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione?
The canonical SMILES for 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione is CC1=C(C(C)O)C(=O)C2(C)C(C)C3C(=O)C4C(C)CCC(CCC5(C)CCCCC5)C4CC3(C)CC2(C)C1.
What is the InChIKey of 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione?
The InChIKey is KTPUYGRBEXPZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O3/c1-21-12-13-25(14-17-32(5)15-10-9-11-16-32)26-19-33(6)20-34(7)18-22(2)27(24(4)36)31(38)35(34,8)23(3)29(33)30(37)28(21)26/h21,23-26,28-29,36H,9-20H2,1-8H3.
What are the key properties of 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione?
2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione has a molecular weight of 524.83 g/mol, XLogP of 8.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 118015877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).