[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate

C97H139NO19 — CID 159076031

About [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate

[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate (PubChem CID 159076031) has the molecular formula C97H139NO19 and a molecular weight of 1623.17 g/mol. Its IUPAC name is [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate.

Molecular Properties

• Compound Name: [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate
• PubChem CID: 159076031
• Molecular Formula: C97H139NO19
• Molecular Weight: 1623.17 g/mol
• Exact Mass: 1621.99
• IUPAC Name: [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate
• SMILES: CCCCCc1cc(OC(=O)CCN)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.CCCCCc1cc(OC(=O)OC[C@@H](O)CO)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.CCCCCc1cc(OC(=O)[C@@H](O)CO)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.CCCCCc1cc(OC(=O)[C@H](O)CO)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
• InChI: InChI=1S/C25H36O6.C24H35NO3.2C24H34O5/c1-5-6-7-8-17-12-21(30-24(28)29-15-18(27)14-26)23-19-11-16(2)9-10-20(19)25(3,4)31-22(23)13-17;1-5-6-7-8-17-14-20(27-22(26)11-12-25)23-18-13-16(2)9-10-19(18)24(3,4)28-21(23)15-17;2*1-5-6-7-8-16-12-20(28-23(27)19(26)14-25)22-17-11-15(2)9-10-18(17)24(3,4)29-21(22)13-16/h11-13,18-20,26-27H,5-10,14-15H2,1-4H3;13-15,18-19H,5-12,25H2,1-4H3;2*11-13,17-19,25-26H,5-10,14H2,1-4H3/t18-,19+,20+;18-,19-;17-,18-,19+;17-,18-,19-/m0111/s1
• InChIKey: KAGLOGQBWNCUOU-MDAFEKFKSA-N
• XLogP: 18.76
• TPSA: 298.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1623.17
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate?

The IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate (CID 159076031) is [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate.

What is the SMILES notation for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate?

The canonical SMILES for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate is CCCCCc1cc(OC(=O)CCN)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.CCCCCc1cc(OC(=O)OC[C@@H](O)CO)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.CCCCCc1cc(OC(=O)[C@@H](O)CO)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.CCCCCc1cc(OC(=O)[C@H](O)CO)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.

What is the InChIKey of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate?

The InChIKey is KAGLOGQBWNCUOU-MDAFEKFKSA-N. The full InChI is InChI=1S/C25H36O6.C24H35NO3.2C24H34O5/c1-5-6-7-8-17-12-21(30-24(28)29-15-18(27)14-26)23-19-11-16(2)9-10-20(19)25(3,4)31-22(23)13-17;1-5-6-7-8-17-14-20(27-22(26)11-12-25)23-18-13-16(2)9-10-19(18)24(3,4)28-21(23)15-17;2*1-5-6-7-8-16-12-20(28-23(27)19(26)14-25)22-17-11-15(2)9-10-18(17)24(3,4)29-21(22)13-16/h11-13,18-20,26-27H,5-10,14-15H2,1-4H3;13-15,18-19H,5-12,25H2,1-4H3;2*11-13,17-19,25-26H,5-10,14H2,1-4H3/t18-,19+,20+;18-,19-;17-,18-,19+;17-,18-,19-/m0111/s1.

What are the key properties of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate?

[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate has a molecular weight of 1623.17 g/mol, XLogP of 18.76, 29 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 3-aminopropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2R)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] (2S)-2,3-dihydroxypropanoate;[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] [(2S)-2,3-dihydroxypropyl] carbonate is sourced from PubChem (CID 159076031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).