(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid (PubChem CID 11707997) has the molecular formula C59H63Cl2N9O19 and a molecular weight of 1273.10 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid.

Molecular Properties

Compound Name	(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid
PubChem CID	11707997
Molecular Formula	C59H63Cl2N9O19
Molecular Weight	1273.10 g/mol
Exact Mass	1271.36
IUPAC Name	(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid
SMILES	CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChI	InChI=1S/C59H63Cl2N9O19/c1-21(2)11-32(62)52(78)69-46-48(75)24-6-9-36(30(60)13-24)87-38-15-26-16-39(50(38)89-41-20-59(4,64)51(77)22(3)86-41)88-37-10-7-25(14-31(37)61)49(76)47-57(83)68-45(58(84)85)29-17-27(71)18-35(73)42(29)28-12-23(5-8-34(28)72)43(54(80)70-47)67-55(81)44(26)66-53(79)33(19-40(63)74)65-56(46)82/h5-10,12-18,21-22,32-33,41,43-49,51,71-73,75-77H,11,19-20,62,64H2,1-4H3,(H2,63,74)(H,65,82)(H,66,79)(H,67,81)(H,68,83)(H,69,78)(H,70,80)(H,84,85)/t22-,32+,33-,41?,43+,44+,45-,46+,47-,48+,49+,51+,59-/m0/s1
InChIKey	OQQXYNKNLIFPCC-IGPDJCBXSA-N
XLogP	2.02
TPSA	465.33 Å²
H-Bond Donors	16
H-Bond Acceptors	20
Rotatable Bonds	9
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1273.10
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid (CID 11707997) is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid is CC(C)C[C@@H](N)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid?

The InChIKey is OQQXYNKNLIFPCC-IGPDJCBXSA-N. The full InChI is InChI=1S/C59H63Cl2N9O19/c1-21(2)11-32(62)52(78)69-46-48(75)24-6-9-36(30(60)13-24)87-38-15-26-16-39(50(38)89-41-20-59(4,64)51(77)22(3)86-41)88-37-10-7-25(14-31(37)61)49(76)47-57(83)68-45(58(84)85)29-17-27(71)18-35(73)42(29)28-12-23(5-8-34(28)72)43(54(80)70-47)67-55(81)44(26)66-53(79)33(19-40(63)74)65-56(46)82/h5-10,12-18,21-22,32-33,41,43-49,51,71-73,75-77H,11,19-20,62,64H2,1-4H3,(H2,63,74)(H,65,82)(H,66,79)(H,67,81)(H,68,83)(H,69,78)(H,70,80)(H,84,85)/t22-,32+,33-,41?,43+,44+,45-,46+,47-,48+,49+,51+,59-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid?

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-19-[[(2R)-2-amino-4-methylpentanoyl]amino]-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 11707997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).