propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

C33H52O4 — CID 142168518

About propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate

propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (PubChem CID 142168518) has the molecular formula C33H52O4 and a molecular weight of 512.78 g/mol. Its IUPAC name is propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
• PubChem CID: 142168518
• Molecular Formula: C33H52O4
• Molecular Weight: 512.78 g/mol
• Exact Mass: 512.39
• IUPAC Name: propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
• SMILES: CC(C)OC(=O)[C@@]1(C)CCC2(C)CC[C@]3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
• InChI: InChI=1S/C33H52O4/c1-20(2)37-27(36)30(6)15-14-29(5)16-17-32(8)21(22(29)19-30)18-23(34)26-31(7)12-11-25(35)28(3,4)24(31)10-13-33(26,32)9/h18,20,22,24-26,35H,10-17,19H2,1-9H3/t22?,24?,25?,26?,29?,30-,31?,32+,33?/m0/s1
• InChIKey: LMMNMOOOUGNQGA-UEUMCTTGSA-N
• XLogP: 7.28
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.78
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

The IUPAC name of propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate (CID 142168518) is propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate.

What is the SMILES notation for propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

The canonical SMILES for propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is CC(C)OC(=O)[C@@]1(C)CCC2(C)CC[C@]3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1.

What is the InChIKey of propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

The InChIKey is LMMNMOOOUGNQGA-UEUMCTTGSA-N. The full InChI is InChI=1S/C33H52O4/c1-20(2)37-27(36)30(6)15-14-29(5)16-17-32(8)21(22(29)19-30)18-23(34)26-31(7)12-11-25(35)28(3,4)24(31)10-13-33(26,32)9/h18,20,22,24-26,35H,10-17,19H2,1-9H3/t22?,24?,25?,26?,29?,30-,31?,32+,33?/m0/s1.

What are the key properties of propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate?

propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate has a molecular weight of 512.78 g/mol, XLogP of 7.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S,6aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 142168518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).