(3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid

C28H44O8 — CID 130432517

About (3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid

(3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid (PubChem CID 130432517) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is (3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid
• PubChem CID: 130432517
• Molecular Formula: C28H44O8
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.30
• IUPAC Name: (3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC2C3=CCC4C5CC[C@H](O)[C@](C)(CO)C5CCC4[C@]3(C)[C@@H](O)[C@@H](O)[C@@]2(C(=O)O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C28H44O8/c1-25(2)11-18-17-7-5-14-13-6-10-19(30)26(3,12-29)15(13)8-9-16(14)27(17,4)21(32)23(34)28(18,24(35)36)22(33)20(25)31/h7,13-16,18-23,29-34H,5-6,8-12H2,1-4H3,(H,35,36)/t13?,14?,15?,16?,18?,19-,20-,21-,22-,23+,26+,27-,28-/m0/s1
• InChIKey: GSDQALQWJZXLFA-TZYARFPYSA-N
• XLogP: 1.31
• TPSA: 158.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid?

The IUPAC name of (3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid (CID 130432517) is (3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid?

The canonical SMILES for (3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid is CC1(C)CC2C3=CCC4C5CC[C@H](O)[C@](C)(CO)C5CCC4[C@]3(C)[C@@H](O)[C@@H](O)[C@@]2(C(=O)O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid?

The InChIKey is GSDQALQWJZXLFA-TZYARFPYSA-N. The full InChI is InChI=1S/C28H44O8/c1-25(2)11-18-17-7-5-14-13-6-10-19(30)26(3,12-29)15(13)8-9-16(14)27(17,4)21(32)23(34)28(18,24(35)36)22(33)20(25)31/h7,13-16,18-23,29-34H,5-6,8-12H2,1-4H3,(H,35,36)/t13?,14?,15?,16?,18?,19-,20-,21-,22-,23+,26+,27-,28-/m0/s1.

What are the key properties of (3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid?

(3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid has a molecular weight of 508.65 g/mol, XLogP of 1.31, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,4aS,5S,6R,6aS,9S,10S)-3,4,5,6,10-pentahydroxy-9-(hydroxymethyl)-2,2,6a,9-tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,10,11,12,12a,13,14b-hexadecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 130432517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).