4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

C23H36O7 — CID 142012397

About 4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (PubChem CID 142012397) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.

Molecular Properties

• Compound Name: 4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
• PubChem CID: 142012397
• Molecular Formula: C23H36O7
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.25
• IUPAC Name: 4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one
• SMILES: CC12CCC3C(CCC4(O)CC(O)CC(O)C34CO)C1(O)CCC2C1COC(=O)C1
• InChI: InChI=1S/C23H36O7/c1-20-5-2-16-17(23(20,29)7-4-15(20)13-8-19(27)30-11-13)3-6-21(28)10-14(25)9-18(26)22(16,21)12-24/h13-18,24-26,28-29H,2-12H2,1H3
• InChIKey: BMJDQOQEOKXFBN-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 127.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?

The IUPAC name of 4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one (CID 142012397) is 4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one.

What is the SMILES notation for 4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?

The canonical SMILES for 4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is CC12CCC3C(CCC4(O)CC(O)CC(O)C34CO)C1(O)CCC2C1COC(=O)C1.

What is the InChIKey of 4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?

The InChIKey is BMJDQOQEOKXFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O7/c1-20-5-2-16-17(23(20,29)7-4-15(20)13-8-19(27)30-11-13)3-6-21(28)10-14(25)9-18(26)22(16,21)12-24/h13-18,24-26,28-29H,2-12H2,1H3.

What are the key properties of 4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one?

4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one has a molecular weight of 424.53 g/mol, XLogP of 0.74, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one is sourced from PubChem (CID 142012397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).