(6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C35H63N5O9 — CID 138478789

About (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

(6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 138478789) has the molecular formula C35H63N5O9 and a molecular weight of 697.92 g/mol. Its IUPAC name is (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 138478789
• Molecular Formula: C35H63N5O9
• Molecular Weight: 697.92 g/mol
• Exact Mass: 697.46
• IUPAC Name: (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES: CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCC)N(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C35H63N5O9/c1-7-10-12-13-14-15-16-17-19-28-24(5)35(48)40(6)27(18-11-8-2)33(46)39-30(23(4)9-3)34(47)38-26(22-42)32(45)37-25(21-41)31(44)36-20-29(43)49-28/h23-28,30,41-42H,7-22H2,1-6H3,(H,36,44)(H,37,45)(H,38,47)(H,39,46)/t23-,24+,25-,26-,27-,28+,30-/m0/s1
• InChIKey: OXLZPZIIXJHTHO-OHDRWFEPSA-N
• XLogP: 1.70
• TPSA: 203.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.92
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The IUPAC name of (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 138478789) is (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCCCCCC[C@H]1OC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCC)N(C)C(=O)[C@@H]1C.

What is the InChIKey of (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The InChIKey is OXLZPZIIXJHTHO-OHDRWFEPSA-N. The full InChI is InChI=1S/C35H63N5O9/c1-7-10-12-13-14-15-16-17-19-28-24(5)35(48)40(6)27(18-11-8-2)33(46)39-30(23(4)9-3)34(47)38-26(22-42)32(45)37-25(21-41)31(44)36-20-29(43)49-28/h23-28,30,41-42H,7-22H2,1-6H3,(H,36,44)(H,37,45)(H,38,47)(H,39,46)/t23-,24+,25-,26-,27-,28+,30-/m0/s1.

What are the key properties of (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

(6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 697.92 g/mol, XLogP of 1.70, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15S,18R,19R)-12-[(2S)-butan-2-yl]-15-butyl-19-decyl-6,9-bis(hydroxymethyl)-16,18-dimethyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 138478789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).