3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one

C41H68O5 — CID 118015833

IUPAC3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one
SMILESCCCCCC1C=C(CC2C(O)C3CCCCC3C2O)C(C)C2C(=O)C3C(C)C4(C)C(O)C(C(C)O)C(C)CC4(C)CC3(C)CC12
InChIInChI=1S/C41H68O5/c1-9-10-11-14-26-17-27(18-30-35(43)28-15-12-13-16-29(28)36(30)44)23(3)33-31(26)20-39(6)21-40(7)19-22(2)32(25(5)42)38(46)41(40,8)24(4)34(39)37(33)45/h17,22-26,28-36,38,42-44,46H,9-16,18-21H2,1-8H3
InChIKeyRLDHZTKMLXRWFR-UHFFFAOYSA-N
MW640.99 g/mol
LogP7.58
Rot. Bonds7

About 3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one

3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one (PubChem CID 118015833) has the molecular formula C41H68O5 and a molecular weight of 640.99 g/mol. Its IUPAC name is 3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one.

Molecular Properties

Compound Name3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one
PubChem CID118015833
Molecular FormulaC41H68O5
Molecular Weight640.99 g/mol
Exact Mass640.51
IUPAC Name3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one
SMILESCCCCCC1C=C(CC2C(O)C3CCCCC3C2O)C(C)C2C(=O)C3C(C)C4(C)C(O)C(C(C)O)C(C)CC4(C)CC3(C)CC12
InChIInChI=1S/C41H68O5/c1-9-10-11-14-26-17-27(18-30-35(43)28-15-12-13-16-29(28)36(30)44)23(3)33-31(26)20-39(6)21-40(7)19-22(2)32(25(5)42)38(46)41(40,8)24(4)34(39)37(33)45/h17,22-26,28-36,38,42-44,46H,9-16,18-21H2,1-8H3
InChIKeyRLDHZTKMLXRWFR-UHFFFAOYSA-N
XLogP7.58
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.99
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one?
The IUPAC name of 3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one (CID 118015833) is 3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one.
What is the SMILES notation for 3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one?
The canonical SMILES for 3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one is CCCCCC1C=C(CC2C(O)C3CCCCC3C2O)C(C)C2C(=O)C3C(C)C4(C)C(O)C(C(C)O)C(C)CC4(C)CC3(C)CC12.
What is the InChIKey of 3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one?
The InChIKey is RLDHZTKMLXRWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68O5/c1-9-10-11-14-26-17-27(18-30-35(43)28-15-12-13-16-29(28)36(30)44)23(3)33-31(26)20-39(6)21-40(7)19-22(2)32(25(5)42)38(46)41(40,8)24(4)34(39)37(33)45/h17,22-26,28-36,38,42-44,46H,9-16,18-21H2,1-8H3.
What are the key properties of 3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one?
3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one has a molecular weight of 640.99 g/mol, XLogP of 7.58, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one is sourced from PubChem (CID 118015833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).