(2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid

C33H52O5 — CID 90807175

About (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid

(2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid (PubChem CID 90807175) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
• PubChem CID: 90807175
• Molecular Formula: C33H52O5
• Molecular Weight: 528.77 g/mol
• Exact Mass: 528.38
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
• SMILES: CCCO[C@]1(O)CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C33H52O5/c1-9-18-38-33(37)17-15-30(6)24(27(33,2)3)10-11-32(8)25(30)23(34)19-21-22-20-29(5,26(35)36)13-12-28(22,4)14-16-31(21,32)7/h19,22,24-25,37H,9-18,20H2,1-8H3,(H,35,36)/t22-,24?,25-,28-,29+,30+,31-,32-,33-/m1/s1
• InChIKey: REBPYBKJJGHZGH-MZYUMGLPSA-N
• XLogP: 7.17
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.77
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid?

The IUPAC name of (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid (CID 90807175) is (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid.

What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid?

The canonical SMILES for (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid is CCCO[C@]1(O)CC[C@@]2(C)C(CC[C@]3(C)[C@@H]2C(=O)C=C2[C@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C.

What is the InChIKey of (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid?

The InChIKey is REBPYBKJJGHZGH-MZYUMGLPSA-N. The full InChI is InChI=1S/C33H52O5/c1-9-18-38-33(37)17-15-30(6)24(27(33,2)3)10-11-32(8)25(30)23(34)19-21-22-20-29(5,26(35)36)13-12-28(22,4)14-16-31(21,32)7/h19,22,24-25,37H,9-18,20H2,1-8H3,(H,35,36)/t22-,24?,25-,28-,29+,30+,31-,32-,33-/m1/s1.

What are the key properties of (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid?

(2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid has a molecular weight of 528.77 g/mol, XLogP of 7.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aS,6aR,6aS,6bR,10R,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-propoxy-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid is sourced from PubChem (CID 90807175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).