(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide

(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide (PubChem CID 59290215) has the molecular formula C77H93Cl2N11O20 and a molecular weight of 1563.55 g/mol. Its IUPAC name is (40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide.

Molecular Properties

Compound Name	(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide
PubChem CID	59290215
Molecular Formula	C77H93Cl2N11O20
Molecular Weight	1563.55 g/mol
Exact Mass	1561.60
IUPAC Name	(40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide
SMILES	CCCCCCNCc1c(O)cc2c3c1C(O)(O)c1ccc(cc1-3)C1NC(=O)C3NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4OC3OC(CN)C(O)C(O)C3O)Oc3ccc(cc3Cl)C(O)C(NC1=O)C(=O)NC2C(=O)NC1C2CC3CC(C2)CC1C3
InChI	InChI=1S/C77H93Cl2N11O20/c1-5-6-7-8-15-83-30-42-48(91)27-41-55-40-22-34(9-12-43(40)77(105,106)56(42)55)58-71(100)90-62(75(104)88-60(41)73(102)85-57-37-18-32-17-33(20-37)21-38(57)19-32)64(94)36-11-14-50(45(79)24-36)108-52-26-39-25-51(68(52)110-76-67(97)66(96)65(95)53(29-80)109-76)107-49-13-10-35(23-44(49)78)63(93)61(89-69(98)46(82-4)16-31(2)3)74(103)84-47(28-54(81)92)70(99)86-59(39)72(101)87-58/h9-14,22-27,31-33,37-38,46-47,53,57-67,76,82-83,91,93-97,105-106H,5-8,15-21,28-30,80H2,1-4H3,(H2,81,92)(H,84,103)(H,85,102)(H,86,99)(H,87,101)(H,88,104)(H,89,98)(H,90,100)
InChIKey	ODAVTLJIHMHQLX-UHFFFAOYSA-N
XLogP	2.45
TPSA	495.63 Å²
H-Bond Donors	19
H-Bond Acceptors	23
Rotatable Bonds	19
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.55
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?

The IUPAC name of (40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide (CID 59290215) is (40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide.

What is the SMILES notation for (40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?

The canonical SMILES for (40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide is CCCCCCNCc1c(O)cc2c3c1C(O)(O)c1ccc(cc1-3)C1NC(=O)C3NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c4ccc(c(Cl)c4)Oc4cc3cc(c4OC3OC(CN)C(O)C(O)C3O)Oc3ccc(cc3Cl)C(O)C(NC1=O)C(=O)NC2C(=O)NC1C2CC3CC(C2)CC1C3.

What is the InChIKey of (40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?

The InChIKey is ODAVTLJIHMHQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H93Cl2N11O20/c1-5-6-7-8-15-83-30-42-48(91)27-41-55-40-22-34(9-12-43(40)77(105,106)56(42)55)58-71(100)90-62(75(104)88-60(41)73(102)85-57-37-18-32-17-33(20-37)21-38(57)19-32)64(94)36-11-14-50(45(79)24-36)108-52-26-39-25-51(68(52)110-76-67(97)66(96)65(95)53(29-80)109-76)107-49-13-10-35(23-44(49)78)63(93)61(89-69(98)46(82-4)16-31(2)3)74(103)84-47(28-54(81)92)70(99)86-59(39)72(101)87-58/h9-14,22-27,31-33,37-38,46-47,53,57-67,76,82-83,91,93-97,105-106H,5-8,15-21,28-30,80H2,1-4H3,(H2,81,92)(H,84,103)(H,85,102)(H,86,99)(H,87,101)(H,88,104)(H,89,98)(H,90,100).

What are the key properties of (40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide?

Where does this data come from?

All data for (40S)-N-(2-adamantyl)-49-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-36-[(hexylamino)methyl]-2,18,37,45,45-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34,36,38,47,50-pentadecaene-40-carboxamide is sourced from PubChem (CID 59290215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).