tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate

C77H117N17O22 — CID 88913836

About tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate

tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate (PubChem CID 88913836) has the molecular formula C77H117N17O22 and a molecular weight of 1632.88 g/mol. Its IUPAC name is tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate
• PubChem CID: 88913836
• Molecular Formula: C77H117N17O22
• Molecular Weight: 1632.88 g/mol
• Exact Mass: 1631.86
• IUPAC Name: tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate
• SMILES: CCCCOn1c2ccc(c1=O)OCC(=O)NCCN1CCNC(=O)COc3ccc(n(OCCCC)c3=O)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3ccc(c(=O)n3OCCCC)OCC(=O)NCCN(CCNC(=O)COc3ccc(n(OCCCC)c3=O)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C2)CC1
• InChI: InChI=1S/C77H117N17O22/c1-8-12-46-112-91-56-19-23-60(72(91)103)108-51-64(95)78-28-35-87-36-29-79-65(96)52-109-61-24-20-57(92(73(61)104)113-47-13-9-2)69(100)83-33-40-89(39-32-82-68(56)99)44-45-90-41-34-84-70(101)58-21-25-62(74(105)93(58)114-48-14-10-3)110-53-66(97)80-30-37-88(43-42-87)38-31-81-67(98)54-111-63-26-22-59(94(75(63)106)115-49-15-11-4)71(102)86-55(50-90)18-16-17-27-85-76(107)116-77(5,6)7/h19-26,55H,8-18,27-54H2,1-7H3,(H,78,95)(H,79,96)(H,80,97)(H,81,98)(H,82,99)(H,83,100)(H,84,101)(H,85,107)(H,86,102)
• InChIKey: XNHBIMDHQSEDFY-UHFFFAOYSA-N
• XLogP: -1.44
• TPSA: 445.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.88
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate?

The IUPAC name of tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate (CID 88913836) is tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate is CCCCOn1c2ccc(c1=O)OCC(=O)NCCN1CCNC(=O)COc3ccc(n(OCCCC)c3=O)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3ccc(c(=O)n3OCCCC)OCC(=O)NCCN(CCNC(=O)COc3ccc(n(OCCCC)c3=O)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C2)CC1.

What is the InChIKey of tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate?

The InChIKey is XNHBIMDHQSEDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H117N17O22/c1-8-12-46-112-91-56-19-23-60(72(91)103)108-51-64(95)78-28-35-87-36-29-79-65(96)52-109-61-24-20-57(92(73(61)104)113-47-13-9-2)69(100)83-33-40-89(39-32-82-68(56)99)44-45-90-41-34-84-70(101)58-21-25-62(74(105)93(58)114-48-14-10-3)110-53-66(97)80-30-37-88(43-42-87)38-31-81-67(98)54-111-63-26-22-59(94(75(63)106)115-49-15-11-4)71(102)86-55(50-90)18-16-17-27-85-76(107)116-77(5,6)7/h19-26,55H,8-18,27-54H2,1-7H3,(H,78,95)(H,79,96)(H,80,97)(H,81,98)(H,82,99)(H,83,100)(H,84,101)(H,85,107)(H,86,102).

What are the key properties of tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate?

tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate has a molecular weight of 1632.88 g/mol, XLogP of -1.44, 21 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(10,31,42,63-tetrabutoxy-8,11,15,26,30,33,40,43,47,58,62,65-dodecaoxo-13,28,45,60-tetraoxa-1,4,7,10,16,19,22,25,31,34,39,42,48,57,63,66-hexadecazaheptacyclo[20.14.14.144,19.29,12.229,32.241,44.261,64]doheptaconta-9(70),12(69),29(54),32(53),41(52),44(51),61(72),64(71)-octaen-6-yl)butyl]carbamate is sourced from PubChem (CID 88913836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).