methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate

C31H48O4 — CID 171454359

About methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate

methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 171454359) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 171454359
• Molecular Formula: C31H48O4
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.36
• IUPAC Name: methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate
• SMILES: COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C31H48O4/c1-18-9-14-31(26(34)35-8)16-15-30(7)25(24(31)19(18)2)20(32)17-22-28(5)12-11-23(33)27(3,4)21(28)10-13-29(22,30)6/h17-19,21,23-25,33H,9-16H2,1-8H3/t18-,19+,21+,23+,24+,25-,28+,29-,30-,31+/m1/s1
• InChIKey: PVSGFMPDLNSULI-CEPGWBJNSA-N
• XLogP: 6.36
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate (CID 171454359) is methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate is COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is PVSGFMPDLNSULI-CEPGWBJNSA-N. The full InChI is InChI=1S/C31H48O4/c1-18-9-14-31(26(34)35-8)16-15-30(7)25(24(31)19(18)2)20(32)17-22-28(5)12-11-23(33)27(3,4)21(28)10-13-29(22,30)6/h17-19,21,23-25,33H,9-16H2,1-8H3/t18-,19+,21+,23+,24+,25-,28+,29-,30-,31+/m1/s1.

What are the key properties of methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate?

methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 484.72 g/mol, XLogP of 6.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 171454359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).