(2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid

C34H52O8 — CID 90996438

About (2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid

(2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid (PubChem CID 90996438) has the molecular formula C34H52O8 and a molecular weight of 588.78 g/mol. Its IUPAC name is (2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid
• PubChem CID: 90996438
• Molecular Formula: C34H52O8
• Molecular Weight: 588.78 g/mol
• Exact Mass: 588.37
• IUPAC Name: (2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid
• SMILES: CC(=O)OC[C@@]1(C(=O)O)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CCC(OC(C)=O)C(C)(C)[C@@H]4CC[C@]32C)C1=C(C(=O)O)C(C)C
• InChI: InChI=1S/C34H52O8/c1-19(2)26(28(37)38)27-22-10-11-24-31(7)14-13-25(42-21(4)36)30(5,6)23(31)12-15-33(24,9)32(22,8)16-17-34(27,29(39)40)18-41-20(3)35/h19,22-25H,10-18H2,1-9H3,(H,37,38)(H,39,40)/t22-,23+,24-,25?,31+,32-,33-,34+/m1/s1
• InChIKey: BACPDEHMTBJJNT-AKXMEUHMSA-N
• XLogP: 6.66
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.78
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid?

The IUPAC name of (2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid (CID 90996438) is (2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid.

What is the SMILES notation for (2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid?

The canonical SMILES for (2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid is CC(=O)OC[C@@]1(C(=O)O)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CCC(OC(C)=O)C(C)(C)[C@@H]4CC[C@]32C)C1=C(C(=O)O)C(C)C.

What is the InChIKey of (2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid?

The InChIKey is BACPDEHMTBJJNT-AKXMEUHMSA-N. The full InChI is InChI=1S/C34H52O8/c1-19(2)26(28(37)38)27-22-10-11-24-31(7)14-13-25(42-21(4)36)30(5,6)23(31)12-15-33(24,9)32(22,8)16-17-34(27,29(39)40)18-41-20(3)35/h19,22-25H,10-18H2,1-9H3,(H,37,38)(H,39,40)/t22-,23+,24-,25?,31+,32-,33-,34+/m1/s1.

What are the key properties of (2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid?

(2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid has a molecular weight of 588.78 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,4bR,6aR,10aR,10bR,12aS)-8-acetyloxy-2-(acetyloxymethyl)-1-(1-carboxy-2-methylpropylidene)-4a,4b,7,7,10a-pentamethyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysene-2-carboxylic acid is sourced from PubChem (CID 90996438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).