tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate

C73H109N13O20 — CID 88913835

IUPACtert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate
SMILESCCCCOn1c2ccc(c1=O)OCCCN1CCCOc3ccc(n(OCCCC)c3=O)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3ccc(c(=O)n3OCCCC)OCCCN(CCCOc3ccc(n(OCCCC)c3=O)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C2)C(=O)C1=O
InChIInChI=1S/C73H109N13O20/c1-8-12-48-102-83-54-23-27-58(66(83)91)98-44-18-35-81-36-19-45-99-59-28-24-55(84(67(59)92)103-49-13-9-2)63(88)75-33-40-79(39-32-74-62(54)87)42-43-80-41-34-76-64(89)56-25-29-60(68(93)85(56)104-50-14-10-3)100-46-20-37-82(71(96)70(81)95)38-21-47-101-61-30-26-57(86(69(61)94)105-51-15-11-4)65(90)78-53(52-80)22-16-17-31-77-72(97)106-73(5,6)7/h23-30,53H,8-22,31-52H2,1-7H3,(H,74,87)(H,75,88)(H,76,89)(H,77,97)(H,78,90)
InChIKeyHOUQUIHEKXFFBL-UHFFFAOYSA-N
MW1488.75 g/mol
LogP2.71
Rot. Bonds21

About tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate

tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate (PubChem CID 88913835) has the molecular formula C73H109N13O20 and a molecular weight of 1488.75 g/mol. Its IUPAC name is tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate
PubChem CID88913835
Molecular FormulaC73H109N13O20
Molecular Weight1488.75 g/mol
Exact Mass1487.79
IUPAC Nametert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate
SMILESCCCCOn1c2ccc(c1=O)OCCCN1CCCOc3ccc(n(OCCCC)c3=O)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3ccc(c(=O)n3OCCCC)OCCCN(CCCOc3ccc(n(OCCCC)c3=O)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C2)C(=O)C1=O
InChIInChI=1S/C73H109N13O20/c1-8-12-48-102-83-54-23-27-58(66(83)91)98-44-18-35-81-36-19-45-99-59-28-24-55(84(67(59)92)103-49-13-9-2)63(88)75-33-40-79(39-32-74-62(54)87)42-43-80-41-34-76-64(89)56-25-29-60(68(93)85(56)104-50-14-10-3)100-46-20-37-82(71(96)70(81)95)38-21-47-101-61-30-26-57(86(69(61)94)105-51-15-11-4)65(90)78-53(52-80)22-16-17-31-77-72(97)106-73(5,6)7/h23-30,53H,8-22,31-52H2,1-7H3,(H,74,87)(H,75,88)(H,76,89)(H,77,97)(H,78,90)
InChIKeyHOUQUIHEKXFFBL-UHFFFAOYSA-N
XLogP2.71
TPSA363.67 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001488.75
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate (CID 88913835) is tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate is CCCCOn1c2ccc(c1=O)OCCCN1CCCOc3ccc(n(OCCCC)c3=O)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3ccc(c(=O)n3OCCCC)OCCCN(CCCOc3ccc(n(OCCCC)c3=O)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C2)C(=O)C1=O.
What is the InChIKey of tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate?
The InChIKey is HOUQUIHEKXFFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H109N13O20/c1-8-12-48-102-83-54-23-27-58(66(83)91)98-44-18-35-81-36-19-45-99-59-28-24-55(84(67(59)92)103-49-13-9-2)63(88)75-33-40-79(39-32-74-62(54)87)42-43-80-41-34-76-64(89)56-25-29-60(68(93)85(56)104-50-14-10-3)100-46-20-37-82(71(96)70(81)95)38-21-47-101-61-30-26-57(86(69(61)94)105-51-15-11-4)65(90)78-53(52-80)22-16-17-31-77-72(97)106-73(5,6)7/h23-30,53H,8-22,31-52H2,1-7H3,(H,74,87)(H,75,88)(H,76,89)(H,77,97)(H,78,90).
What are the key properties of tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate?
tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate has a molecular weight of 1488.75 g/mol, XLogP of 2.71, 21 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(10,27,38,55-tetrabutoxy-8,11,18,19,26,29,36,39,54,57-decaoxo-13,24,41,52-tetraoxa-1,4,7,10,17,20,27,30,35,38,55,58-dodecazaheptacyclo[18.12.12.124,17.29,12.225,28.237,40.253,56]tetrahexaconta-9(62),12(61),25(48),28(47),37(46),40(45),53(64),56(63)-octaen-6-yl)butyl]carbamate is sourced from PubChem (CID 88913835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).