[(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate

C43H63NO7 — CID 56838038

About [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate

[(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate (PubChem CID 56838038) has the molecular formula C43H63NO7 and a molecular weight of 705.98 g/mol. Its IUPAC name is [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate.

Molecular Properties

• Compound Name: [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate
• PubChem CID: 56838038
• Molecular Formula: C43H63NO7
• Molecular Weight: 705.98 g/mol
• Exact Mass: 705.46
• IUPAC Name: [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate
• SMILES: CCC(=O)OC[C@@]1(C)C2CC[C@]3(C)C(CC=C4C5[C@](C(=O)Nc6ccccc6CO)(CC[C@@H](C)[C@@]5(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CC
• InChI: InChI=1S/C43H63NO7/c1-9-34(46)50-26-39(5)31-18-21-41(7)32(38(31,4)20-19-33(39)51-35(47)10-2)16-15-29-36-42(8,49)27(3)17-22-43(36,24-23-40(29,41)6)37(48)44-30-14-12-11-13-28(30)25-45/h11-15,27,31-33,36,45,49H,9-10,16-26H2,1-8H3,(H,44,48)/t27-,31?,32?,33+,36?,38+,39+,40-,41-,42-,43+/m1/s1
• InChIKey: OVXPXOPCQJSLEB-NGVUYUEQSA-N
• XLogP: 8.15
• TPSA: 122.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.98
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate?

The IUPAC name of [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate (CID 56838038) is [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate.

What is the SMILES notation for [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate?

The canonical SMILES for [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate is CCC(=O)OC[C@@]1(C)C2CC[C@]3(C)C(CC=C4C5[C@](C(=O)Nc6ccccc6CO)(CC[C@@H](C)[C@@]5(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CC.

What is the InChIKey of [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate?

The InChIKey is OVXPXOPCQJSLEB-NGVUYUEQSA-N. The full InChI is InChI=1S/C43H63NO7/c1-9-34(46)50-26-39(5)31-18-21-41(7)32(38(31,4)20-19-33(39)51-35(47)10-2)16-15-29-36-42(8,49)27(3)17-22-43(36,24-23-40(29,41)6)37(48)44-30-14-12-11-13-28(30)25-45/h11-15,27,31-33,36,45,49H,9-10,16-26H2,1-8H3,(H,44,48)/t27-,31?,32?,33+,36?,38+,39+,40-,41-,42-,43+/m1/s1.

What are the key properties of [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate?

[(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate has a molecular weight of 705.98 g/mol, XLogP of 8.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6aR,6bS,8aS,11R,12R,14bR)-12-hydroxy-8a-[[2-(hydroxymethyl)phenyl]carbamoyl]-4,6a,6b,11,12,14b-hexamethyl-3-propanoyloxy-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-4-yl]methyl propanoate is sourced from PubChem (CID 56838038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).