6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one

C30H48O4 — CID 5322085

IUPAC6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
SMILESCC1(C)CCC2(C)C(=O)C(O)C3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1
InChIInChI=1S/C30H48O4/c1-25(2)14-15-26(3)19(16-25)18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-29(21,6)30(18,7)24(34)23(26)33/h8,19-22,24,31-32,34H,9-17H2,1-7H3
InChIKeyCAGJKBHKRIWRBO-UHFFFAOYSA-N
MW472.71 g/mol
LogP5.29
Rot. Bonds1

About 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one

6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one (PubChem CID 5322085) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one.

Molecular Properties

Compound Name6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
PubChem CID5322085
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
SMILESCC1(C)CCC2(C)C(=O)C(O)C3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1
InChIInChI=1S/C30H48O4/c1-25(2)14-15-26(3)19(16-25)18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-29(21,6)30(18,7)24(34)23(26)33/h8,19-22,24,31-32,34H,9-17H2,1-7H3
InChIKeyCAGJKBHKRIWRBO-UHFFFAOYSA-N
XLogP5.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one?
The IUPAC name of 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one (CID 5322085) is 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one.
What is the SMILES notation for 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one?
The canonical SMILES for 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one is CC1(C)CCC2(C)C(=O)C(O)C3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1.
What is the InChIKey of 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one?
The InChIKey is CAGJKBHKRIWRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O4/c1-25(2)14-15-26(3)19(16-25)18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-29(21,6)30(18,7)24(34)23(26)33/h8,19-22,24,31-32,34H,9-17H2,1-7H3.
What are the key properties of 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one?
6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one has a molecular weight of 472.71 g/mol, XLogP of 5.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one is sourced from PubChem (CID 5322085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).