(3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C33H57N3O9 — CID 71598216

About (3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 71598216) has the molecular formula C33H57N3O9 and a molecular weight of 639.83 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• PubChem CID: 71598216
• Molecular Formula: C33H57N3O9
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.41
• IUPAC Name: (3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C33H57N3O9/c1-15-21(12)27-28(37)34-22(16(2)3)31(40)43-25(19(8)9)29(38)35(13)23(17(4)5)32(41)44-26(20(10)11)30(39)36(14)24(18(6)7)33(42)45-27/h16-27H,15H2,1-14H3,(H,34,37)/t21-,22-,23-,24-,25+,26+,27+/m0/s1
• InChIKey: NWZZFEUJPJYWNF-AGJHWSBGSA-N
• XLogP: 3.20
• TPSA: 148.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

The IUPAC name of (3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 71598216) is (3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for (3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for (3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

The InChIKey is NWZZFEUJPJYWNF-AGJHWSBGSA-N. The full InChI is InChI=1S/C33H57N3O9/c1-15-21(12)27-28(37)34-22(16(2)3)31(40)43-25(19(8)9)29(38)35(13)23(17(4)5)32(41)44-26(20(10)11)30(39)36(14)24(18(6)7)33(42)45-27/h16-27H,15H2,1-14H3,(H,34,37)/t21-,22-,23-,24-,25+,26+,27+/m0/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

(3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 639.83 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R)-18-[(2S)-butan-2-yl]-4,10-dimethyl-3,6,9,12,15-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 71598216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).