tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate

C61H99N9O14 — CID 70691030

IUPACtert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate
SMILESCC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[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@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
InChIInChI=1S/C61H99N9O14/c1-21-37(9)50-52(73)62-33-45(71)66(16)48(35(5)6)53(74)63-42(31-40-26-28-41(82-20)29-27-40)60(81)83-39(11)55(76)70-30-24-23-25-43(70)56(77)67(17)49(36(7)8)54(75)64-47(34(3)4)58(79)65(15)44(32-46(72)84-61(12,13)14)57(78)69(19)51(38(10)22-2)59(80)68(50)18/h26-29,34-39,42-44,47-51H,21-25,30-33H2,1-20H3,(H,62,73)(H,63,74)(H,64,75)/t37-,38-,39+,42-,43+,44-,47+,48-,49+,50-,51-/m0/s1
InChIKeyUGWMRFXIOXUDPM-HKONDZHQSA-N
MW1182.51 g/mol
LogP3.58
Rot. Bonds12

About tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate

tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate (PubChem CID 70691030) has the molecular formula C61H99N9O14 and a molecular weight of 1182.51 g/mol. Its IUPAC name is tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate
PubChem CID70691030
Molecular FormulaC61H99N9O14
Molecular Weight1182.51 g/mol
Exact Mass1181.73
IUPAC Nametert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate
SMILESCC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[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@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
InChIInChI=1S/C61H99N9O14/c1-21-37(9)50-52(73)62-33-45(71)66(16)48(35(5)6)53(74)63-42(31-40-26-28-41(82-20)29-27-40)60(81)83-39(11)55(76)70-30-24-23-25-43(70)56(77)67(17)49(36(7)8)54(75)64-47(34(3)4)58(79)65(15)44(32-46(72)84-61(12,13)14)57(78)69(19)51(38(10)22-2)59(80)68(50)18/h26-29,34-39,42-44,47-51H,21-25,30-33H2,1-20H3,(H,62,73)(H,63,74)(H,64,75)/t37-,38-,39+,42-,43+,44-,47+,48-,49+,50-,51-/m0/s1
InChIKeyUGWMRFXIOXUDPM-HKONDZHQSA-N
XLogP3.58
TPSA270.99 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.51
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate?
The IUPAC name of tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate (CID 70691030) is tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate?
The canonical SMILES for tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate is CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[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@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,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate?
The InChIKey is UGWMRFXIOXUDPM-HKONDZHQSA-N. The full InChI is InChI=1S/C61H99N9O14/c1-21-37(9)50-52(73)62-33-45(71)66(16)48(35(5)6)53(74)63-42(31-40-26-28-41(82-20)29-27-40)60(81)83-39(11)55(76)70-30-24-23-25-43(70)56(77)67(17)49(36(7)8)54(75)64-47(34(3)4)58(79)65(15)44(32-46(72)84-61(12,13)14)57(78)69(19)51(38(10)22-2)59(80)68(50)18/h26-29,34-39,42-44,47-51H,21-25,30-33H2,1-20H3,(H,62,73)(H,63,74)(H,64,75)/t37-,38-,39+,42-,43+,44-,47+,48-,49+,50-,51-/m0/s1.
What are the key properties of tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate?
tert-butyl 2-[(3R,6S,9S,15S,18S,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate has a molecular weight of 1182.51 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 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,21S,24R,27R,30R)-15,18-bis[(2S)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-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]acetate is sourced from PubChem (CID 70691030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).