(2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

C37H58O9 — CID 10841914

About (2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid

(2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid (PubChem CID 10841914) has the molecular formula C37H58O9 and a molecular weight of 646.86 g/mol. Its IUPAC name is (2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid.

Molecular Properties

• Compound Name: (2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
• PubChem CID: 10841914
• Molecular Formula: C37H58O9
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.41
• IUPAC Name: (2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
• SMILES: C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C[C@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C
• InChI: InChI=1S/C37H58O9/c1-19(2)20(3)9-10-21(32(43)44)22-11-16-37(8)28-23(12-15-36(22,37)7)35(6)14-13-27(39)34(4,5)26(35)17-24(28)45-33-31(42)30(41)29(40)25(18-38)46-33/h19,21-22,24-26,29-31,33,38,40-42H,3,9-18H2,1-2,4-8H3,(H,43,44)/t21-,22-,24-,25-,26?,29-,30+,31-,33-,35-,36-,37+/m1/s1
• InChIKey: JKVGGNOEBKONBL-DHIHHTEDSA-N
• XLogP: 4.79
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
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 (2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid?

The IUPAC name of (2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid (CID 10841914) is (2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid.

What is the SMILES notation for (2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid?

The canonical SMILES for (2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid is C=C(CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C[C@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C.

What is the InChIKey of (2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid?

The InChIKey is JKVGGNOEBKONBL-DHIHHTEDSA-N. The full InChI is InChI=1S/C37H58O9/c1-19(2)20(3)9-10-21(32(43)44)22-11-16-37(8)28-23(12-15-36(22,37)7)35(6)14-13-27(39)34(4,5)26(35)17-24(28)45-33-31(42)30(41)29(40)25(18-38)46-33/h19,21-22,24-26,29-31,33,38,40-42H,3,9-18H2,1-2,4-8H3,(H,43,44)/t21-,22-,24-,25-,26?,29-,30+,31-,33-,35-,36-,37+/m1/s1.

What are the key properties of (2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid?

(2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid has a molecular weight of 646.86 g/mol, XLogP of 4.79, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-methyl-5-methylidene-2-[(7R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid is sourced from PubChem (CID 10841914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).