9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol

C37H66O3 — CID 118016025

IUPAC9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol
SMILESCCC1CCC(C2CC(C(C)C)C3CC4(C)CC5(C)CC(C)C(C(C)O)C(O)C5(C)C(C)C4C(O)C3C2C)CC1
InChIInChI=1S/C37H66O3/c1-11-25-12-14-26(15-13-25)28-16-27(20(2)3)29-18-35(8)19-36(9)17-21(4)30(24(7)38)34(40)37(36,10)23(6)32(35)33(39)31(29)22(28)5/h20-34,38-40H,11-19H2,1-10H3
InChIKeyJTBBTEBHODZMNS-UHFFFAOYSA-N
MW558.93 g/mol
LogP8.20
Rot. Bonds4

About 9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol

9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol (PubChem CID 118016025) has the molecular formula C37H66O3 and a molecular weight of 558.93 g/mol. Its IUPAC name is 9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol.

Molecular Properties

Compound Name9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol
PubChem CID118016025
Molecular FormulaC37H66O3
Molecular Weight558.93 g/mol
Exact Mass558.50
IUPAC Name9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol
SMILESCCC1CCC(C2CC(C(C)C)C3CC4(C)CC5(C)CC(C)C(C(C)O)C(O)C5(C)C(C)C4C(O)C3C2C)CC1
InChIInChI=1S/C37H66O3/c1-11-25-12-14-26(15-13-25)28-16-27(20(2)3)29-18-35(8)19-36(9)17-21(4)30(24(7)38)34(40)37(36,10)23(6)32(35)33(39)31(29)22(28)5/h20-34,38-40H,11-19H2,1-10H3
InChIKeyJTBBTEBHODZMNS-UHFFFAOYSA-N
XLogP8.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.93
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol?
The IUPAC name of 9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol (CID 118016025) is 9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol.
What is the SMILES notation for 9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol?
The canonical SMILES for 9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol is CCC1CCC(C2CC(C(C)C)C3CC4(C)CC5(C)CC(C)C(C(C)O)C(O)C5(C)C(C)C4C(O)C3C2C)CC1.
What is the InChIKey of 9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol?
The InChIKey is JTBBTEBHODZMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O3/c1-11-25-12-14-26(15-13-25)28-16-27(20(2)3)29-18-35(8)19-36(9)17-21(4)30(24(7)38)34(40)37(36,10)23(6)32(35)33(39)31(29)22(28)5/h20-34,38-40H,11-19H2,1-10H3.
What are the key properties of 9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol?
9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol has a molecular weight of 558.93 g/mol, XLogP of 8.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethylcyclohexyl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol is sourced from PubChem (CID 118016025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).