(3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide

C92H150N4O9 — CID 167548523

About (3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide

(3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide (PubChem CID 167548523) has the molecular formula C92H150N4O9 and a molecular weight of 1456.23 g/mol. Its IUPAC name is (3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide.

Molecular Properties

• Compound Name: (3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide
• PubChem CID: 167548523
• Molecular Formula: C92H150N4O9
• Molecular Weight: 1456.23 g/mol
• Exact Mass: 1455.14
• IUPAC Name: (3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide
• SMILES: CC(=O)[C@]12CCC(C)(C)CC1C1=CCC3C4(C)CC[C@H](O[C@@H]5OC(CN=[N+]=[N-])[C@@H](C)[C@H](C)C5C)C(C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2C.CCCCCCCCCC(=O)NCC1O[C@@H](O[C@H]2CCC3(C)C4CC=C5C6CC(C)(C)CC[C@]6(C(C)=O)C(C)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C=O)C(C)[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C51H85NO5.C41H65N3O4/c1-13-14-15-16-17-18-19-20-44(55)52-31-40-35(4)34(3)36(5)45(56-40)57-43-24-25-47(9)41(48(43,10)32-53)23-26-49(11)42(47)22-21-38-39-30-46(7,8)27-28-51(39,37(6)54)33(2)29-50(38,49)12;1-24-20-40(11)29(30-21-36(6,7)18-19-41(24,30)28(5)46)12-13-33-37(8)16-15-34(38(9,23-45)32(37)14-17-39(33,40)10)48-35-27(4)25(2)26(3)31(47-35)22-43-44-42/h21,32-36,39-43,45H,13-20,22-31H2,1-12H3,(H,52,55);12,23-27,30-35H,13-22H2,1-11H3/t33?,34-,35-,36?,39?,40?,41+,42?,43-,45-,47?,48?,49+,50+,51+;24?,25-,26-,27?,30?,31?,32+,33?,34-,35-,37?,38?,39+,40+,41+/m00/s1
• InChIKey: CCKHZVDGVGVTSY-CFBMLRABSA-N
• XLogP: 22.21
• TPSA: 183.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1456.23
LogP ≤ 5	22.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide?

The IUPAC name of (3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide (CID 167548523) is (3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide.

What is the SMILES notation for (3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide?

The canonical SMILES for (3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide is CC(=O)[C@]12CCC(C)(C)CC1C1=CCC3C4(C)CC[C@H](O[C@@H]5OC(CN=[N+]=[N-])[C@@H](C)[C@H](C)C5C)C(C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2C.CCCCCCCCCC(=O)NCC1O[C@@H](O[C@H]2CCC3(C)C4CC=C5C6CC(C)(C)CC[C@]6(C(C)=O)C(C)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C=O)C(C)[C@@H](C)[C@@H]1C.

What is the InChIKey of (3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide?

The InChIKey is CCKHZVDGVGVTSY-CFBMLRABSA-N. The full InChI is InChI=1S/C51H85NO5.C41H65N3O4/c1-13-14-15-16-17-18-19-20-44(55)52-31-40-35(4)34(3)36(5)45(56-40)57-43-24-25-47(9)41(48(43,10)32-53)23-26-49(11)42(47)22-21-38-39-30-46(7,8)27-28-51(39,37(6)54)33(2)29-50(38,49)12;1-24-20-40(11)29(30-21-36(6,7)18-19-41(24,30)28(5)46)12-13-33-37(8)16-15-34(38(9,23-45)32(37)14-17-39(33,40)10)48-35-27(4)25(2)26(3)31(47-35)22-43-44-42/h21,32-36,39-43,45H,13-20,22-31H2,1-12H3,(H,52,55);12,23-27,30-35H,13-22H2,1-11H3/t33?,34-,35-,36?,39?,40?,41+,42?,43-,45-,47?,48?,49+,50+,51+;24?,25-,26-,27?,30?,31?,32+,33?,34-,35-,37?,38?,39+,40+,41+/m00/s1.

What are the key properties of (3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide?

(3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide has a molecular weight of 1456.23 g/mol, XLogP of 22.21, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4aR,6aR,6bS,8aS)-8a-acetyl-3-[(2R,4S,5S)-6-(azidomethyl)-3,4,5-trimethyloxan-2-yl]oxy-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde;N-[[(3S,4S,6R)-6-[[(3S,4aR,6aR,6bS,8aS)-8a-acetyl-4-formyl-4,6a,6b,8,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methyl]decanamide is sourced from PubChem (CID 167548523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).