(3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

C41H67N7O8 — CID 44568867

About (3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone (PubChem CID 44568867) has the molecular formula C41H67N7O8 and a molecular weight of 786.03 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
• PubChem CID: 44568867
• Molecular Formula: C41H67N7O8
• Molecular Weight: 786.03 g/mol
• Exact Mass: 785.51
• IUPAC Name: (3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](COCc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C41H67N7O8/c1-14-26(6)34-41(55)47(12)29(9)39(53)48(13)33(21-25(4)5)37(51)42-31(20-24(2)3)40(54)46(11)28(8)38(52)45(10)27(7)35(49)43-32(36(50)44-34)23-56-22-30-18-16-15-17-19-30/h15-19,24-29,31-34H,14,20-23H2,1-13H3,(H,42,51)(H,43,49)(H,44,50)/t26-,27-,28-,29-,31-,32+,33-,34+/m0/s1
• InChIKey: NSYHQDOGCPSFID-WOPUIYLHSA-N
• XLogP: 2.18
• TPSA: 177.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.03
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?

The IUPAC name of (3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone (CID 44568867) is (3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for (3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?

The canonical SMILES for (3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone is CC[C@H](C)[C@H]1NC(=O)[C@@H](COCc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?

The InChIKey is NSYHQDOGCPSFID-WOPUIYLHSA-N. The full InChI is InChI=1S/C41H67N7O8/c1-14-26(6)34-41(55)47(12)29(9)39(53)48(13)33(21-25(4)5)37(51)42-31(20-24(2)3)40(54)46(11)28(8)38(52)45(10)27(7)35(49)43-32(36(50)44-34)23-56-22-30-18-16-15-17-19-30/h15-19,24-29,31-34H,14,20-23H2,1-13H3,(H,42,51)(H,43,49)(H,44,50)/t26-,27-,28-,29-,31-,32+,33-,34+/m0/s1.

What are the key properties of (3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone?

(3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone has a molecular weight of 786.03 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15R,18R,21S)-15-[(2S)-butan-2-yl]-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-18-(phenylmethoxymethyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 44568867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).