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

C42H70O13 — CID 56961673

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol (PubChem CID 56961673) has the molecular formula C42H70O13 and a molecular weight of 783.01 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol
• PubChem CID: 56961673
• Molecular Formula: C42H70O13
• Molecular Weight: 783.01 g/mol
• Exact Mass: 782.48
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol
• SMILES: CC(C)=CC(C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C42H70O13/c1-20(2)15-22(52-37-34(50)32(48)30(46)27(18-43)54-37)16-21(3)23-11-12-42(8)36-26(53-38-35(51)33(49)31(47)28(19-44)55-38)17-25-24(9-10-29(45)39(25,4)5)40(36,6)13-14-41(23,42)7/h15,17,21-24,26-38,43-51H,9-14,16,18-19H2,1-8H3/t21-,22?,23-,24-,26+,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38-,40+,41-,42+/m1/s1
• InChIKey: BKQQMZXYSOYWBZ-HEMIGNBOSA-N
• XLogP: 1.92
• TPSA: 218.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.01
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol (CID 56961673) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol.

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

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol is CC(C)=CC(C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is BKQQMZXYSOYWBZ-HEMIGNBOSA-N. The full InChI is InChI=1S/C42H70O13/c1-20(2)15-22(52-37-34(50)32(48)30(46)27(18-43)54-37)16-21(3)23-11-12-42(8)36-26(53-38-35(51)33(49)31(47)28(19-44)55-38)17-25-24(9-10-29(45)39(25,4)5)40(36,6)13-14-41(23,42)7/h15,17,21-24,26-38,43-51H,9-14,16,18-19H2,1-8H3/t21-,22?,23-,24-,26+,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38-,40+,41-,42+/m1/s1.

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

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol has a molecular weight of 783.01 g/mol, XLogP of 1.92, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 56961673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).