(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide (PubChem CID 173321653) has the molecular formula C80H95Cl2N7O22 and a molecular weight of 1577.57 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide.

Molecular Properties

Compound Name	(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide
PubChem CID	173321653
Molecular Formula	C80H95Cl2N7O22
Molecular Weight	1577.57 g/mol
Exact Mass	1575.59
IUPAC Name	(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide
SMILES	CCCCCCCCNC(=O)NC(=O)C[C@@H]1CC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2OC2OC(CO)C(O)C(O)C2O)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](CC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)CC1C3CC4CC(C3)CC1C4)NC2=O
InChI	InChI=1S/C80H95Cl2N7O22/c1-4-5-6-7-8-9-16-84-80(107)85-63(97)29-44-26-55(94)67(88-77(105)52(83)17-35(2)3)69(98)39-11-14-58(50(81)24-39)108-60-27-43-28-61(74(60)111-79-73(102)72(101)71(100)62(34-90)110-79)109-59-15-12-40(25-51(59)82)70(99)68-78(106)87-66(57(96)32-46-41-19-36-18-37(21-41)22-42(46)20-36)49-30-45(91)31-54(93)64(49)48-23-38(10-13-53(48)92)47(76(104)89-68)33-56(95)65(43)86-75(44)103/h10-15,23-25,27-28,30-31,35-37,41-42,44,46-47,52,62,65-73,79,90-93,98-102H,4-9,16-22,26,29,32-34,83H2,1-3H3,(H,86,103)(H,87,106)(H,88,105)(H,89,104)(H2,84,85,97,107)/t36?,37?,41?,42?,44-,46?,47+,52+,62?,65+,66-,67-,68-,69+,70+,71?,72?,73?,79?/m0/s1
InChIKey	BGCKWNGNLOYDRY-PDIDFFJXSA-N
XLogP	7.23
TPSA	470.82 Å²
H-Bond Donors	16
H-Bond Acceptors	23
Rotatable Bonds	19
Heavy Atoms	111
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1577.57
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Analyze (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide?

The IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide (CID 173321653) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide is CCCCCCCCNC(=O)NC(=O)C[C@@H]1CC(=O)[C@H](NC(=O)[C@H](N)CC(C)C)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2OC2OC(CO)C(O)C(O)C2O)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](CC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)CC1C3CC4CC(C3)CC1C4)NC2=O.

What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide?

The InChIKey is BGCKWNGNLOYDRY-PDIDFFJXSA-N. The full InChI is InChI=1S/C80H95Cl2N7O22/c1-4-5-6-7-8-9-16-84-80(107)85-63(97)29-44-26-55(94)67(88-77(105)52(83)17-35(2)3)69(98)39-11-14-58(50(81)24-39)108-60-27-43-28-61(74(60)111-79-73(102)72(101)71(100)62(34-90)110-79)109-59-15-12-40(25-51(59)82)70(99)68-78(106)87-66(57(96)32-46-41-19-36-18-37(21-41)22-42(46)20-36)49-30-45(91)31-54(93)64(49)48-23-38(10-13-53(48)92)47(76(104)89-68)33-56(95)65(43)86-75(44)103/h10-15,23-25,27-28,30-31,35-37,41-42,44,46-47,52,62,65-73,79,90-93,98-102H,4-9,16-22,26,29,32-34,83H2,1-3H3,(H,86,103)(H,87,106)(H,88,105)(H,89,104)(H2,84,85,97,107)/t36?,37?,41?,42?,44-,46?,47+,52+,62?,65+,66-,67-,68-,69+,70+,71?,72?,73?,79?/m0/s1.

What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide?

Where does this data come from?

All data for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-40-[2-(2-adamantyl)acetyl]-5,15-dichloro-2,18,32,35,37-pentahydroxy-22-[2-(octylcarbamoylamino)-2-oxoethyl]-20,23,26,42,44-pentaoxo-48-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2-amino-4-methylpentanamide is sourced from PubChem (CID 173321653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).