2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid

C31H50O6 — CID 53380496

About 2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid

2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid (PubChem CID 53380496) has the molecular formula C31H50O6 and a molecular weight of 518.74 g/mol. Its IUPAC name is 2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid
• PubChem CID: 53380496
• Molecular Formula: C31H50O6
• Molecular Weight: 518.74 g/mol
• Exact Mass: 518.36
• IUPAC Name: 2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid
• SMILES: CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CC(=O)O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C31H50O6/c1-26(2)14-18-17-8-9-20-28(5)12-11-21(32)27(3,4)19(28)10-13-29(20,6)30(17,7)15-22(33)31(18,16-23(34)35)25(37)24(26)36/h8,18-22,24-25,32-33,36-37H,9-16H2,1-7H3,(H,34,35)/t18?,19?,20?,21-,22+,24-,25-,28-,29+,30+,31-/m0/s1
• InChIKey: OYBZNKXZBNEYGY-IAHZEGBNSA-N
• XLogP: 4.54
• TPSA: 118.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.74
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid?

The IUPAC name of 2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid (CID 53380496) is 2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid is CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CC(=O)O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid?

The InChIKey is OYBZNKXZBNEYGY-IAHZEGBNSA-N. The full InChI is InChI=1S/C31H50O6/c1-26(2)14-18-17-8-9-20-28(5)12-11-21(32)27(3,4)19(28)10-13-29(20,6)30(17,7)15-22(33)31(18,16-23(34)35)25(37)24(26)36/h8,18-22,24-25,32-33,36-37H,9-16H2,1-7H3,(H,34,35)/t18?,19?,20?,21-,22+,24-,25-,28-,29+,30+,31-/m0/s1.

What are the key properties of 2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid?

2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid has a molecular weight of 518.74 g/mol, XLogP of 4.54, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R,4aS,5R,6aS,6bR,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid is sourced from PubChem (CID 53380496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).