(3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone

C40H71N7O9 — CID 167714258

About (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone (PubChem CID 167714258) has the molecular formula C40H71N7O9 and a molecular weight of 794.05 g/mol. Its IUPAC name is (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone
• PubChem CID: 167714258
• Molecular Formula: C40H71N7O9
• Molecular Weight: 794.05 g/mol
• Exact Mass: 793.53
• IUPAC Name: (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone
• SMILES: CC[C@H](C)C[C@@H]1NC(=O)[C@H]([C@H](O)C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](O)C(C)C)NC(=O)[C@H]2CCCCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C40H71N7O9/c1-14-23(7)20-27-39(55)44(11)26(10)38(54)47-19-17-16-18-28(47)34(50)43-30(32(48)21(3)4)35(51)42-29(24(8)15-2)40(56)45(12)25(9)37(53)46(13)31(36(52)41-27)33(49)22(5)6/h21-33,48-49H,14-20H2,1-13H3,(H,41,52)(H,42,51)(H,43,50)/t23-,24-,25-,26-,27-,28+,29+,30+,31-,32+,33+/m0/s1
• InChIKey: XAVQUYSPPUHEAK-ASAMJPPOSA-N
• XLogP: 0.87
• TPSA: 209.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.05
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone?

The IUPAC name of (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone (CID 167714258) is (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone?

The canonical SMILES for (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone is CC[C@H](C)C[C@@H]1NC(=O)[C@H]([C@H](O)C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H]([C@H](O)C(C)C)NC(=O)[C@H]2CCCCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone?

The InChIKey is XAVQUYSPPUHEAK-ASAMJPPOSA-N. The full InChI is InChI=1S/C40H71N7O9/c1-14-23(7)20-27-39(55)44(11)26(10)38(54)47-19-17-16-18-28(47)34(50)43-30(32(48)21(3)4)35(51)42-29(24(8)15-2)40(56)45(12)25(9)37(53)46(13)31(36(52)41-27)33(49)22(5)6/h21-33,48-49H,14-20H2,1-13H3,(H,41,52)(H,42,51)(H,43,50)/t23-,24-,25-,26-,27-,28+,29+,30+,31-,32+,33+/m0/s1.

What are the key properties of (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone?

(3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone has a molecular weight of 794.05 g/mol, XLogP of 0.87, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15R,18R,21R)-15-[(2S)-butan-2-yl]-9,18-bis[(1R)-1-hydroxy-2-methylpropyl]-3,4,10,12,13-pentamethyl-6-[(2S)-2-methylbutyl]-1,4,7,10,13,16,19-heptazabicyclo[19.4.0]pentacosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 167714258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).