tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate

C64H105N9O14 — CID 56671581

About tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate

tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate (PubChem CID 56671581) has the molecular formula C64H105N9O14 and a molecular weight of 1224.59 g/mol. Its IUPAC name is tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate
• PubChem CID: 56671581
• Molecular Formula: C64H105N9O14
• Molecular Weight: 1224.59 g/mol
• Exact Mass: 1223.78
• IUPAC Name: tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate
• SMILES: CC[C@@H](C)[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(OC)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)[C@@H](C(C)C)C(=O)N(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C
• InChI: InChI=1S/C64H105N9O14/c1-24-40(9)53-58(79)65(15)36-48(74)68(18)50(37(3)4)59(80)67(17)47(34-43-29-31-44(85-23)32-30-43)63(84)86-42(11)55(76)73-33-27-26-28-45(73)56(77)69(19)52(39(7)8)61(82)70(20)51(38(5)6)60(81)66(16)46(35-49(75)87-64(12,13)14)57(78)71(21)54(41(10)25-2)62(83)72(53)22/h29-32,37-42,45-47,50-54H,24-28,33-36H2,1-23H3/t40-,41+,42-,45+,46-,47+,50+,51+,52+,53+,54+/m1/s1
• InChIKey: JBPWZVHJNGUTLE-XDYKOKAVSA-N
• XLogP: 4.60
• TPSA: 244.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1224.59
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate?

The IUPAC name of tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate (CID 56671581) is tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate.

What is the SMILES notation for tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate?

The canonical SMILES for tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate is CC[C@@H](C)[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(OC)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)[C@@H](C(C)C)C(=O)N(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N1C.

What is the InChIKey of tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate?

The InChIKey is JBPWZVHJNGUTLE-XDYKOKAVSA-N. The full InChI is InChI=1S/C64H105N9O14/c1-24-40(9)53-58(79)65(15)36-48(74)68(18)50(37(3)4)59(80)67(17)47(34-43-29-31-44(85-23)32-30-43)63(84)86-42(11)55(76)73-33-27-26-28-45(73)56(77)69(19)52(39(7)8)61(82)70(20)51(38(5)6)60(81)66(16)46(35-49(75)87-64(12,13)14)57(78)71(21)54(41(10)25-2)62(83)72(53)22/h29-32,37-42,45-47,50-54H,24-28,33-36H2,1-23H3/t40-,41+,42-,45+,46-,47+,50+,51+,52+,53+,54+/m1/s1.

What are the key properties of tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate?

tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate has a molecular weight of 1224.59 g/mol, XLogP of 4.60, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3R,6S,9S,15S,18S,21R,24S,27S,30S)-18-[(2S)-butan-2-yl]-15-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-3,7,10,13,16,19,22,25,28-nonamethyl-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]acetate is sourced from PubChem (CID 56671581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).