2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol

C37H64O9 — CID 70826761

About 2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 70826761) has the molecular formula C37H64O9 and a molecular weight of 652.91 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol
• PubChem CID: 70826761
• Molecular Formula: C37H64O9
• Molecular Weight: 652.91 g/mol
• Exact Mass: 652.46
• IUPAC Name: 2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES: CC(C)=CCC[C@](C)(OCC1OC(CO)C(O)C(O)C1O)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3[C@@H](O)CC12C
• InChI: InChI=1S/C37H64O9/c1-20(2)10-9-13-37(8,45-19-25-30(43)31(44)29(42)24(18-38)46-25)21-11-15-35(6)28(21)22(39)16-26-34(5)14-12-27(41)33(3,4)32(34)23(40)17-36(26,35)7/h10,21-32,38-44H,9,11-19H2,1-8H3/t21?,22?,23-,24?,25?,26?,27?,28?,29?,30?,31?,32?,34?,35+,36?,37-/m0/s1
• InChIKey: FSQHHEGNMRZTBQ-ALOLSRSHSA-N
• XLogP: 3.34
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.91
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol?

The IUPAC name of 2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol (CID 70826761) is 2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol?

The canonical SMILES for 2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol is CC(C)=CCC[C@](C)(OCC1OC(CO)C(O)C(O)C1O)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3[C@@H](O)CC12C.

What is the InChIKey of 2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol?

The InChIKey is FSQHHEGNMRZTBQ-ALOLSRSHSA-N. The full InChI is InChI=1S/C37H64O9/c1-20(2)10-9-13-37(8,45-19-25-30(43)31(44)29(42)24(18-38)46-25)21-11-15-35(6)28(21)22(39)16-26-34(5)14-12-27(41)33(3,4)32(34)23(40)17-36(26,35)7/h10,21-32,38-44H,9,11-19H2,1-8H3/t21?,22?,23-,24?,25?,26?,27?,28?,29?,30?,31?,32?,34?,35+,36?,37-/m0/s1.

What are the key properties of 2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol?

2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 652.91 g/mol, XLogP of 3.34, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[[(2S)-6-methyl-2-[(6S,14R)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 70826761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).