(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol

C46H72N2O10 — CID 6481002

About (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol

(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol (PubChem CID 6481002) has the molecular formula C46H72N2O10 and a molecular weight of 813.09 g/mol. Its IUPAC name is (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol.

Molecular Properties

• Compound Name: (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol
• PubChem CID: 6481002
• Molecular Formula: C46H72N2O10
• Molecular Weight: 813.09 g/mol
• Exact Mass: 812.52
• IUPAC Name: (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol
• SMILES: CC1(C)O[C@H]2OC([C@H](CCO)NCCCCCCCCCCCCN[C@@H](CCO)C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
• InChI: InChI=1S/C46H72N2O10/c1-45(2)55-41-39(51-31-33-21-15-13-16-22-33)37(53-43(41)57-45)35(25-29-49)47-27-19-11-9-7-5-6-8-10-12-20-28-48-36(26-30-50)38-40(52-32-34-23-17-14-18-24-34)42-44(54-38)58-46(3,4)56-42/h13-18,21-24,35-44,47-50H,5-12,19-20,25-32H2,1-4H3/t35-,36-,37?,38?,39-,40-,41+,42+,43+,44+/m0/s1
• InChIKey: HAZCYYFOJORNQU-LROBFJTMSA-N
• XLogP: 6.49
• TPSA: 138.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.09
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol?

The IUPAC name of (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol (CID 6481002) is (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol.

What is the SMILES notation for (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol?

The canonical SMILES for (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol is CC1(C)O[C@H]2OC([C@H](CCO)NCCCCCCCCCCCCN[C@@H](CCO)C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.

What is the InChIKey of (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol?

The InChIKey is HAZCYYFOJORNQU-LROBFJTMSA-N. The full InChI is InChI=1S/C46H72N2O10/c1-45(2)55-41-39(51-31-33-21-15-13-16-22-33)37(53-43(41)57-45)35(25-29-49)47-27-19-11-9-7-5-6-8-10-12-20-28-48-36(26-30-50)38-40(52-32-34-23-17-14-18-24-34)42-44(54-38)58-46(3,4)56-42/h13-18,21-24,35-44,47-50H,5-12,19-20,25-32H2,1-4H3/t35-,36-,37?,38?,39-,40-,41+,42+,43+,44+/m0/s1.

What are the key properties of (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol?

(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol has a molecular weight of 813.09 g/mol, XLogP of 6.49, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[12-[[(1S)-1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropyl]amino]dodecylamino]propan-1-ol is sourced from PubChem (CID 6481002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).