1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one

C31H50O3 — CID 118015829

IUPAC1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one
SMILESCC1=C(C(C)O)C(O)C2(C)C(C)C3C(=O)C4C(C)CCC(C5CCCC5)C4CC3(C)CC2(C)C1
InChIInChI=1S/C31H50O3/c1-17-12-13-22(21-10-8-9-11-21)23-15-29(5)16-30(6)14-18(2)24(20(4)32)28(34)31(30,7)19(3)26(29)27(33)25(17)23/h17,19-23,25-26,28,32,34H,8-16H2,1-7H3
InChIKeyMATYLYLGQKUZKD-UHFFFAOYSA-N
MW470.74 g/mol
LogP6.56
Rot. Bonds2

About 1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one

1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one (PubChem CID 118015829) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is 1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one.

Molecular Properties

Compound Name1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one
PubChem CID118015829
Molecular FormulaC31H50O3
Molecular Weight470.74 g/mol
Exact Mass470.38
IUPAC Name1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one
SMILESCC1=C(C(C)O)C(O)C2(C)C(C)C3C(=O)C4C(C)CCC(C5CCCC5)C4CC3(C)CC2(C)C1
InChIInChI=1S/C31H50O3/c1-17-12-13-22(21-10-8-9-11-21)23-15-29(5)16-30(6)14-18(2)24(20(4)32)28(34)31(30,7)19(3)26(29)27(33)25(17)23/h17,19-23,25-26,28,32,34H,8-16H2,1-7H3
InChIKeyMATYLYLGQKUZKD-UHFFFAOYSA-N
XLogP6.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one?
The IUPAC name of 1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one (CID 118015829) is 1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one.
What is the SMILES notation for 1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one?
The canonical SMILES for 1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one is CC1=C(C(C)O)C(O)C2(C)C(C)C3C(=O)C4C(C)CCC(C5CCCC5)C4CC3(C)CC2(C)C1.
What is the InChIKey of 1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one?
The InChIKey is MATYLYLGQKUZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O3/c1-17-12-13-22(21-10-8-9-11-21)23-15-29(5)16-30(6)14-18(2)24(20(4)32)28(34)31(30,7)19(3)26(29)27(33)25(17)23/h17,19-23,25-26,28,32,34H,8-16H2,1-7H3.
What are the key properties of 1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one?
1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one has a molecular weight of 470.74 g/mol, XLogP of 6.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one is sourced from PubChem (CID 118015829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).