2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C37H62O9 — CID 73241661

About 2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 73241661) has the molecular formula C37H62O9 and a molecular weight of 650.89 g/mol. Its IUPAC name is 2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 73241661
• Molecular Formula: C37H62O9
• Molecular Weight: 650.89 g/mol
• Exact Mass: 650.44
• IUPAC Name: 2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COC1C=C2C(CCC(O)C2(C)C)C2(C)CCC3(C)C(C(C)C(O)C(C=C(C)C)OC4OC(CO)C(O)C(O)C4O)CCC3(C)C12
• InChI: InChI=1S/C37H62O9/c1-19(2)16-24(45-33-31(43)30(42)29(41)26(18-38)46-33)28(40)20(3)21-12-13-37(8)32-25(44-9)17-23-22(10-11-27(39)34(23,4)5)35(32,6)14-15-36(21,37)7/h16-17,20-22,24-33,38-43H,10-15,18H2,1-9H3
• InChIKey: FHEJVLFYFWDFDA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 149.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.89
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	6
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-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 73241661) is 2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COC1C=C2C(CCC(O)C2(C)C)C2(C)CCC3(C)C(C(C)C(O)C(C=C(C)C)OC4OC(CO)C(O)C(O)C4O)CCC3(C)C12.

What is the InChIKey of 2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is FHEJVLFYFWDFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62O9/c1-19(2)16-24(45-33-31(43)30(42)29(41)26(18-38)46-33)28(40)20(3)21-12-13-37(8)32-25(44-9)17-23-22(10-11-27(39)34(23,4)5)35(32,6)14-15-36(21,37)7/h16-17,20-22,24-33,38-43H,10-15,18H2,1-9H3.

What are the key properties of 2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 650.89 g/mol, XLogP of 3.73, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-hydroxy-6-(3-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-en-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 73241661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).