(3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

C36H58N4O8 — CID 177459833

About (3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

(3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (PubChem CID 177459833) has the molecular formula C36H58N4O8 and a molecular weight of 674.88 g/mol. Its IUPAC name is (3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
• PubChem CID: 177459833
• Molecular Formula: C36H58N4O8
• Molecular Weight: 674.88 g/mol
• Exact Mass: 674.43
• IUPAC Name: (3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
• SMILES: C#CCCCC1OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C
• InChI: InChI=1S/C36H58N4O8/c1-13-14-15-18-26-24(10)31(41)37-27(20(2)3)33(43)39(12)29(22(6)7)36(46)48-30(23(8)9)34(44)40-19-16-17-25(40)32(42)38(11)28(21(4)5)35(45)47-26/h1,20-30H,14-19H2,2-12H3,(H,37,41)/t24-,25-,26?,27-,28+,29-,30-/m0/s1
• InChIKey: ORNJUOMQOSTPOV-MOHOMIDSSA-N
• XLogP: 3.02
• TPSA: 142.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.88
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?

The IUPAC name of (3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (CID 177459833) is (3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone.

What is the SMILES notation for (3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?

The canonical SMILES for (3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone is C#CCCCC1OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C.

What is the InChIKey of (3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?

The InChIKey is ORNJUOMQOSTPOV-MOHOMIDSSA-N. The full InChI is InChI=1S/C36H58N4O8/c1-13-14-15-18-26-24(10)31(41)37-27(20(2)3)33(43)39(12)29(22(6)7)36(46)48-30(23(8)9)34(44)40-19-16-17-25(40)32(42)38(11)28(21(4)5)35(45)47-26/h1,20-30H,14-19H2,2-12H3,(H,37,41)/t24-,25-,26?,27-,28+,29-,30-/m0/s1.

What are the key properties of (3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?

(3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone has a molecular weight of 674.88 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,16R,19S)-7,12,17-trimethyl-13-pent-4-ynyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone is sourced from PubChem (CID 177459833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).