(2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

C39H62O10 — CID 163034907

About (2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

(2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 163034907) has the molecular formula C39H62O10 and a molecular weight of 690.92 g/mol. Its IUPAC name is (2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• PubChem CID: 163034907
• Molecular Formula: C39H62O10
• Molecular Weight: 690.92 g/mol
• Exact Mass: 690.43
• IUPAC Name: (2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• SMILES: CC(=O)[C@@H](C[C@@]1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)[C@@H](O)C[C@@H]1O)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C39H62O10/c1-20(40)24(49-32-31(45)30(44)29(43)21(2)48-32)19-36(5)25-11-12-38(7)26(39(25,8)28(42)17-27(36)41)10-9-22-23-18-35(4,33(46)47)14-13-34(23,3)15-16-37(22,38)6/h9,21,23-32,41-45H,10-19H2,1-8H3,(H,46,47)/t21-,23+,24+,25+,26-,27-,28-,29-,30+,31-,32+,34+,35+,36-,37+,38+,39-/m0/s1
• InChIKey: RJXFZHSJUGPJCU-UYYNMZMUSA-N
• XLogP: 4.38
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.92
LogP ≤ 5	4.38
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 (2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?

The IUPAC name of (2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (CID 163034907) is (2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid.

What is the SMILES notation for (2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?

The canonical SMILES for (2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is CC(=O)[C@@H](C[C@@]1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)[C@@H](O)C[C@@H]1O)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?

The InChIKey is RJXFZHSJUGPJCU-UYYNMZMUSA-N. The full InChI is InChI=1S/C39H62O10/c1-20(40)24(49-32-31(45)30(44)29(43)21(2)48-32)19-36(5)25-11-12-38(7)26(39(25,8)28(42)17-27(36)41)10-9-22-23-18-35(4,33(46)47)14-13-34(23,3)15-16-37(22,38)6/h9,21,23-32,41-45H,10-19H2,1-8H3,(H,46,47)/t21-,23+,24+,25+,26-,27-,28-,29-,30+,31-,32+,34+,35+,36-,37+,38+,39-/m0/s1.

What are the key properties of (2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid?

(2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 690.92 g/mol, XLogP of 4.38, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,6aS,6aS,6bR,8aR,9S,10S,12S,12aR,14bS)-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-9-[(2R)-3-oxo-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 163034907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).