(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[7-[[(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]heptylamino]propan-1-ol

C41H62N2O10 — CID 6480998

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-[7-[[(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]heptylamino]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-[7-[[(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]heptylamino]propan-1-ol (PubChem CID 6480998) has the molecular formula C41H62N2O10 and a molecular weight of 742.95 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-[7-[[(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]heptylamino]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-[7-[[(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]heptylamino]propan-1-ol
• PubChem CID: 6480998
• Molecular Formula: C41H62N2O10
• Molecular Weight: 742.95 g/mol
• Exact Mass: 742.44
• 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-[7-[[(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]heptylamino]propan-1-ol
• SMILES: CC1(C)O[C@H]2OC([C@H](CCO)NCCCCCCCN[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/C41H62N2O10/c1-40(2)50-36-34(46-26-28-16-10-8-11-17-28)32(48-38(36)52-40)30(20-24-44)42-22-14-6-5-7-15-23-43-31(21-25-45)33-35(47-27-29-18-12-9-13-19-29)37-39(49-33)53-41(3,4)51-37/h8-13,16-19,30-39,42-45H,5-7,14-15,20-27H2,1-4H3/t30-,31-,32?,33?,34-,35-,36+,37+,38+,39+/m0/s1
• InChIKey: CDRMOZCVBXUVHS-GMJAXPGQSA-N
• XLogP: 4.54
• TPSA: 138.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.95
LogP ≤ 5	4.54
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-[7-[[(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]heptylamino]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-[7-[[(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]heptylamino]propan-1-ol (CID 6480998) 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-[7-[[(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]heptylamino]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-[7-[[(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]heptylamino]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-[7-[[(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]heptylamino]propan-1-ol is CC1(C)O[C@H]2OC([C@H](CCO)NCCCCCCCN[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-[7-[[(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]heptylamino]propan-1-ol?

The InChIKey is CDRMOZCVBXUVHS-GMJAXPGQSA-N. The full InChI is InChI=1S/C41H62N2O10/c1-40(2)50-36-34(46-26-28-16-10-8-11-17-28)32(48-38(36)52-40)30(20-24-44)42-22-14-6-5-7-15-23-43-31(21-25-45)33-35(47-27-29-18-12-9-13-19-29)37-39(49-33)53-41(3,4)51-37/h8-13,16-19,30-39,42-45H,5-7,14-15,20-27H2,1-4H3/t30-,31-,32?,33?,34-,35-,36+,37+,38+,39+/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-[7-[[(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]heptylamino]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-[7-[[(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]heptylamino]propan-1-ol has a molecular weight of 742.95 g/mol, XLogP of 4.54, 22 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-[7-[[(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]heptylamino]propan-1-ol is sourced from PubChem (CID 6480998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).