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

C39H64N4O8 — CID 10532891

About (3S,6R,9S,12S,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-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,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (PubChem CID 10532891) has the molecular formula C39H64N4O8 and a molecular weight of 716.96 g/mol. Its IUPAC name is (3S,6R,9S,12S,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-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,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
• PubChem CID: 10532891
• Molecular Formula: C39H64N4O8
• Molecular Weight: 716.96 g/mol
• Exact Mass: 716.47
• IUPAC Name: (3S,6R,9S,12S,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
• SMILES: C#CCCC[C@H]1OC(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@@H](C(C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C
• InChI: InChI=1S/C39H64N4O8/c1-13-17-18-21-29-27(10)34(44)40-30(23(5)6)36(46)42(12)32(25(8)15-3)39(49)51-33(26(9)16-4)37(47)43-22-19-20-28(43)35(45)41(11)31(24(7)14-2)38(48)50-29/h1,23-33H,14-22H2,2-12H3,(H,40,44)/t24?,25?,26-,27-,28-,29+,30-,31-,32+,33-/m0/s1
• InChIKey: XKNNLKAOFMYXTB-QNUYQYEWSA-N
• XLogP: 4.19
• TPSA: 142.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.96
LogP ≤ 5	4.19
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,6R,9S,12S,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-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,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (CID 10532891) is (3S,6R,9S,12S,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-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,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-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,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-propan-2-yl-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone is C#CCCC[C@H]1OC(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)OC(=O)[C@@H](C(C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]1C.

What is the InChIKey of (3S,6R,9S,12S,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-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 XKNNLKAOFMYXTB-QNUYQYEWSA-N. The full InChI is InChI=1S/C39H64N4O8/c1-13-17-18-21-29-27(10)34(44)40-30(23(5)6)36(46)42(12)32(25(8)15-3)39(49)51-33(26(9)16-4)37(47)43-22-19-20-28(43)35(45)41(11)31(24(7)14-2)38(48)50-29/h1,23-33H,14-22H2,2-12H3,(H,40,44)/t24?,25?,26-,27-,28-,29+,30-,31-,32+,33-/m0/s1.

What are the key properties of (3S,6R,9S,12S,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-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,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-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 716.96 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,13R,16S,19S)-6,16-di(butan-2-yl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9-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 10532891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).