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

C40H62O11 — CID 101243559

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

(2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (PubChem CID 101243559) has the molecular formula C40H62O11 and a molecular weight of 718.93 g/mol. Its IUPAC name is (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-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,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• PubChem CID: 101243559
• Molecular Formula: C40H62O11
• Molecular Weight: 718.93 g/mol
• Exact Mass: 718.43
• IUPAC Name: (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](OC[C@]2(C)[C@@H](O)C[C@H](O)[C@]3(C)[C@H]4CC=C5[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@@H]23)O[C@H]1C
• InChI: InChI=1S/C40H62O11/c1-21-31(50-22(2)41)32(51-23(3)42)30(45)33(49-21)48-20-37(6)26-12-13-39(8)27(40(26,9)29(44)18-28(37)43)11-10-24-25-19-36(5,34(46)47)15-14-35(25,4)16-17-38(24,39)7/h10,21,25-33,43-45H,11-20H2,1-9H3,(H,46,47)/t21-,25-,26-,27-,28-,29-,30+,31-,32-,33+,35+,36+,37-,38+,39+,40-/m0/s1
• InChIKey: PNIWMDGKYRCTQD-ZLBBEDGDSA-N
• XLogP: 5.17
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.93
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-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,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid (CID 101243559) is (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-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,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-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,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](OC[C@]2(C)[C@@H](O)C[C@H](O)[C@]3(C)[C@H]4CC=C5[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@@H]23)O[C@H]1C.

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

The InChIKey is PNIWMDGKYRCTQD-ZLBBEDGDSA-N. The full InChI is InChI=1S/C40H62O11/c1-21-31(50-22(2)41)32(51-23(3)42)30(45)33(49-21)48-20-37(6)26-12-13-39(8)27(40(26,9)29(44)18-28(37)43)11-10-24-25-19-36(5,34(46)47)15-14-35(25,4)16-17-38(24,39)7/h10,21,25-33,43-45H,11-20H2,1-9H3,(H,46,47)/t21-,25-,26-,27-,28-,29-,30+,31-,32-,33+,35+,36+,37-,38+,39+,40-/m0/s1.

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

(2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid has a molecular weight of 718.93 g/mol, XLogP of 5.17, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bR)-9-[[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxymethyl]-10,12-dihydroxy-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid is sourced from PubChem (CID 101243559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).