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

C29H52O3 — CID 118014955

IUPAC2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol
SMILESCC(O)C1C(C)CC2(C)C(C)C3(C)C(C)C4CCC(C)C(C)C4C(O)C3C(C)C2(C)C1O
InChIInChI=1S/C29H52O3/c1-14-11-12-21-17(4)28(9)20(7)27(8)13-15(2)22(19(6)30)26(32)29(27,10)18(5)24(28)25(31)23(21)16(14)3/h14-26,30-32H,11-13H2,1-10H3
InChIKeyIBMQYNNGPPDXON-UHFFFAOYSA-N
MW448.73 g/mol
LogP5.61
Rot. Bonds1

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

2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol (PubChem CID 118014955) has the molecular formula C29H52O3 and a molecular weight of 448.73 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol
PubChem CID118014955
Molecular FormulaC29H52O3
Molecular Weight448.73 g/mol
Exact Mass448.39
IUPAC Name2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol
SMILESCC(O)C1C(C)CC2(C)C(C)C3(C)C(C)C4CCC(C)C(C)C4C(O)C3C(C)C2(C)C1O
InChIInChI=1S/C29H52O3/c1-14-11-12-21-17(4)28(9)20(7)27(8)13-15(2)22(19(6)30)26(32)29(27,10)18(5)24(28)25(31)23(21)16(14)3/h14-26,30-32H,11-13H2,1-10H3
InChIKeyIBMQYNNGPPDXON-UHFFFAOYSA-N
XLogP5.61
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.73
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-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 2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol?
The IUPAC name of 2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol (CID 118014955) is 2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-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 2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol?
The canonical SMILES for 2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol is CC(O)C1C(C)CC2(C)C(C)C3(C)C(C)C4CCC(C)C(C)C4C(O)C3C(C)C2(C)C1O.
What is the InChIKey of 2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol?
The InChIKey is IBMQYNNGPPDXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O3/c1-14-11-12-21-17(4)28(9)20(7)27(8)13-15(2)22(19(6)30)26(32)29(27,10)18(5)24(28)25(31)23(21)16(14)3/h14-26,30-32H,11-13H2,1-10H3.
What are the key properties of 2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-2,3,4,5,6,6a,7,8,9,10,10a,11,11a,12-tetradecahydro-1H-tetracene-1,11-diol?
2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-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 448.73 g/mol, XLogP of 5.61, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-3,4a,5,5a,6,9,10,12,12a-nonamethyl-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 118014955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).