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

C36H62O8 — CID 155377025

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

2-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 155377025) has the molecular formula C36H62O8 and a molecular weight of 622.88 g/mol. Its IUPAC name is 2-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 155377025
• Molecular Formula: C36H62O8
• Molecular Weight: 622.88 g/mol
• Exact Mass: 622.44
• IUPAC Name: 2-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H](C(O)CCC(C)(C)OC1OC(CO)C(O)C(O)C1O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
• InChI: InChI=1S/C36H62O8/c1-20(24(38)13-15-32(2,3)44-31-30(42)29(41)28(40)25(19-37)43-31)21-11-17-36(8)23-9-10-26-33(4,5)27(39)14-16-34(26,6)22(23)12-18-35(21,36)7/h20-21,24-31,37-42H,9-19H2,1-8H3/t20-,21+,24?,25?,26?,27-,28?,29?,30?,31?,34+,35+,36-/m0/s1
• InChIKey: UOBQFMXSVPANIJ-OCAWAYLGSA-N
• XLogP: 4.47
• TPSA: 139.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.88
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 155377025) is 2-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for 2-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](C(O)CCC(C)(C)OC1OC(CO)C(O)C(O)C1O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3.

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

The InChIKey is UOBQFMXSVPANIJ-OCAWAYLGSA-N. The full InChI is InChI=1S/C36H62O8/c1-20(24(38)13-15-32(2,3)44-31-30(42)29(41)28(40)25(19-37)43-31)21-11-17-36(8)23-9-10-26-33(4,5)27(39)14-16-34(26,6)22(23)12-18-35(21,36)7/h20-21,24-31,37-42H,9-19H2,1-8H3/t20-,21+,24?,25?,26?,27-,28?,29?,30?,31?,34+,35+,36-/m0/s1.

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

2-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 622.88 g/mol, XLogP of 4.47, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-5-hydroxy-6-[(3S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 155377025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).