2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid

C63H94BrN9O14 — CID 10034374

About 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid

2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid (PubChem CID 10034374) has the molecular formula C63H94BrN9O14 and a molecular weight of 1281.40 g/mol. Its IUPAC name is 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
• PubChem CID: 10034374
• Molecular Formula: C63H94BrN9O14
• Molecular Weight: 1281.40 g/mol
• Exact Mass: 1279.61
• IUPAC Name: 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
• SMILES: CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OCc3ccc(Br)cc3)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C
• InChI: InChI=1S/C63H94BrN9O14/c1-17-38(9)53-55(77)65-33-48(74)69(13)51(36(5)6)56(78)66-45(31-41-24-28-44(29-25-41)86-34-42-22-26-43(64)27-23-42)63(85)87-40(11)58(80)73-30-20-19-21-46(73)59(81)70(14)52(37(7)8)57(79)67-50(35(3)4)61(83)68(12)47(32-49(75)76)60(82)72(16)54(39(10)18-2)62(84)71(53)15/h22-29,35-40,45-47,50-54H,17-21,30-34H2,1-16H3,(H,65,77)(H,66,78)(H,67,79)(H,75,76)/t38-,39-,40+,45-,46-,47-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: AZRAOAIWUKQKCZ-QRSCQNDFSA-N
• XLogP: 4.65
• TPSA: 281.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1281.40
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid?

The IUPAC name of 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid (CID 10034374) is 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid.

What is the SMILES notation for 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid?

The canonical SMILES for 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid is CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OCc3ccc(Br)cc3)cc2)C(=O)O[C@H](C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C.

What is the InChIKey of 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid?

The InChIKey is AZRAOAIWUKQKCZ-QRSCQNDFSA-N. The full InChI is InChI=1S/C63H94BrN9O14/c1-17-38(9)53-55(77)65-33-48(74)69(13)51(36(5)6)56(78)66-45(31-41-24-28-44(29-25-41)86-34-42-22-26-43(64)27-23-42)63(85)87-40(11)58(80)73-30-20-19-21-46(73)59(81)70(14)52(37(7)8)57(79)67-50(35(3)4)61(83)68(12)47(32-49(75)76)60(82)72(16)54(39(10)18-2)62(84)71(53)15/h22-29,35-40,45-47,50-54H,17-21,30-34H2,1-16H3,(H,65,77)(H,66,78)(H,67,79)(H,75,76)/t38-,39-,40+,45-,46-,47-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid?

2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid has a molecular weight of 1281.40 g/mol, XLogP of 4.65, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-6-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-15,18-bis[(2S)-butan-2-yl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid is sourced from PubChem (CID 10034374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).