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

C37H64N4O8 — CID 162904332

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

(3S,6R,9S,12S,13S,16R,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (PubChem CID 162904332) has the molecular formula C37H64N4O8 and a molecular weight of 692.94 g/mol. Its IUPAC name is (3S,6R,9S,12S,13S,16R,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(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,6R,9S,12S,13S,16R,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
• PubChem CID: 162904332
• Molecular Formula: C37H64N4O8
• Molecular Weight: 692.94 g/mol
• Exact Mass: 692.47
• IUPAC Name: (3S,6R,9S,12S,13S,16R,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
• SMILES: CCCCC[C@@H]1OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C
• InChI: InChI=1S/C37H64N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h21-31H,13-20H2,1-12H3,(H,38,42)/t24-,25-,26-,27-,28-,29+,30+,31-/m0/s1
• InChIKey: DOBIBZDFHDCVHA-OQLGCSENSA-N
• XLogP: 4.18
• TPSA: 142.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.94
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,13S,16R,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(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,6R,9S,12S,13S,16R,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (CID 162904332) is (3S,6R,9S,12S,13S,16R,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(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,6R,9S,12S,13S,16R,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(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,6R,9S,12S,13S,16R,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone is CCCCC[C@@H]1OC(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)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,6R,9S,12S,13S,16R,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(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 DOBIBZDFHDCVHA-OQLGCSENSA-N. The full InChI is InChI=1S/C37H64N4O8/c1-13-15-16-19-27-25(10)32(42)38-28(21(3)4)34(44)40(12)30(23(7)8)37(47)49-31(24(9)14-2)35(45)41-20-17-18-26(41)33(43)39(11)29(22(5)6)36(46)48-27/h21-31H,13-20H2,1-12H3,(H,38,42)/t24-,25-,26-,27-,28-,29+,30+,31-/m0/s1.

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

(3S,6R,9S,12S,13S,16R,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(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 692.94 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,13S,16R,19S)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9,16-tri(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 162904332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).