13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol

C27H46O7 — CID 163031706

About 13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol

13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol (PubChem CID 163031706) has the molecular formula C27H46O7 and a molecular weight of 482.66 g/mol. Its IUPAC name is 13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol.

Molecular Properties

• Compound Name: 13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
• PubChem CID: 163031706
• Molecular Formula: C27H46O7
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.32
• IUPAC Name: 13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol
• SMILES: CC(C)CCCC(C)C1CCC2C3=CC(O)C4(O)CC(O)C(O)CC4(C)C3(O)C(O)CC21CO
• InChI: InChI=1S/C27H46O7/c1-15(2)6-5-7-16(3)17-8-9-18-19-10-22(31)26(33)12-21(30)20(29)11-24(26,4)27(19,34)23(32)13-25(17,18)14-28/h10,15-18,20-23,28-34H,5-9,11-14H2,1-4H3
• InChIKey: HGFGWMLTAMPSBT-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 141.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol?

The IUPAC name of 13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol (CID 163031706) is 13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol.

What is the SMILES notation for 13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol?

The canonical SMILES for 13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol is CC(C)CCCC(C)C1CCC2C3=CC(O)C4(O)CC(O)C(O)CC4(C)C3(O)C(O)CC21CO.

What is the InChIKey of 13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol?

The InChIKey is HGFGWMLTAMPSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O7/c1-15(2)6-5-7-16(3)17-8-9-18-19-10-22(31)26(33)12-21(30)20(29)11-24(26,4)27(19,34)23(32)13-25(17,18)14-28/h10,15-18,20-23,28-34H,5-9,11-14H2,1-4H3.

What are the key properties of 13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol?

13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol has a molecular weight of 482.66 g/mol, XLogP of 1.50, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(hydroxymethyl)-10-methyl-17-(6-methylheptan-2-yl)-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,5,6,9,11-hexol is sourced from PubChem (CID 163031706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).