17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C27H44O7 — CID 162967723

About 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 162967723) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 162967723
• Molecular Formula: C27H44O7
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.31
• IUPAC Name: 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES: CC(C)CCC(O)C(C)(O)C1CC(O)C2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
• InChI: InChI=1S/C27H44O7/c1-14(2)6-7-22(31)26(5,33)21-12-23(32)27(34)16-10-18(28)17-11-19(29)20(30)13-24(17,3)15(16)8-9-25(21,27)4/h10,14-15,17,19-23,29-34H,6-9,11-13H2,1-5H3
• InChIKey: DJGJBKOKVVFGFR-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 138.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The IUPAC name of 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 162967723) is 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

What is the SMILES notation for 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The canonical SMILES for 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C)CCC(O)C(C)(O)C1CC(O)C2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C.

What is the InChIKey of 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The InChIKey is DJGJBKOKVVFGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O7/c1-14(2)6-7-22(31)26(5,33)21-12-23(32)27(34)16-10-18(28)17-11-19(29)20(30)13-24(17,3)15(16)8-9-25(21,27)4/h10,14-15,17,19-23,29-34H,6-9,11-13H2,1-5H3.

What are the key properties of 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 480.64 g/mol, XLogP of 1.71, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(2,3-dihydroxy-6-methylheptan-2-yl)-2,3,14,15-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 162967723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).