(1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid

C73H86N10O26 — CID 45380298

IUPAC(1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid
SMILESCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)NC(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](OC3C[C@](C)(N)C(=O)[C@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)C(=O)[C@H](C)O2)Oc2ccc(cc2)[C@H]1O
InChIInChI=1S/C73H86N10O26/c1-28(2)18-40(77-7)64(94)82-54-56(89)31-8-13-36(14-9-31)104-44-20-34-21-45(60(44)109-71-61(58(91)57(90)46(27-84)106-71)108-49-26-73(6,76)63(93)30(4)103-49)105-37-15-10-32(11-16-37)59(107-48-25-72(5,75)62(92)29(3)102-48)55-69(99)81-53(70(100)101)39-22-35(85)23-43(87)50(39)38-19-33(12-17-42(38)86)51(66(96)83-55)80-67(97)52(34)79-65(95)41(24-47(74)88)78-68(54)98/h8-17,19-23,28-30,40-41,46,48-49,51-59,61,71,77,84-87,89-91H,18,24-27,75-76H2,1-7H3,(H2,74,88)(H,78,98)(H,79,95)(H,80,97)(H,81,99)(H,82,94)(H,83,96)(H,100,101)/t29-,30-,40+,41?,46+,48?,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,71?,72-,73-/m0/s1
InChIKeyASFBVALBQHMSMU-SHVBXMGPSA-N
MW1519.53 g/mol
LogP-0.55
Rot. Bonds15

About (1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid (PubChem CID 45380298) has the molecular formula C73H86N10O26 and a molecular weight of 1519.53 g/mol. Its IUPAC name is (1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid
PubChem CID45380298
Molecular FormulaC73H86N10O26
Molecular Weight1519.53 g/mol
Exact Mass1518.57
IUPAC Name(1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid
SMILESCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)NC(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](OC3C[C@](C)(N)C(=O)[C@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)C(=O)[C@H](C)O2)Oc2ccc(cc2)[C@H]1O
InChIInChI=1S/C73H86N10O26/c1-28(2)18-40(77-7)64(94)82-54-56(89)31-8-13-36(14-9-31)104-44-20-34-21-45(60(44)109-71-61(58(91)57(90)46(27-84)106-71)108-49-26-73(6,76)63(93)30(4)103-49)105-37-15-10-32(11-16-37)59(107-48-25-72(5,75)62(92)29(3)102-48)55-69(99)81-53(70(100)101)39-22-35(85)23-43(87)50(39)38-19-33(12-17-42(38)86)51(66(96)83-55)80-67(97)52(34)79-65(95)41(24-47(74)88)78-68(54)98/h8-17,19-23,28-30,40-41,46,48-49,51-59,61,71,77,84-87,89-91H,18,24-27,75-76H2,1-7H3,(H2,74,88)(H,78,98)(H,79,95)(H,80,97)(H,81,99)(H,82,94)(H,83,96)(H,100,101)/t29-,30-,40+,41?,46+,48?,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,71?,72-,73-/m0/s1
InChIKeyASFBVALBQHMSMU-SHVBXMGPSA-N
XLogP-0.55
TPSA568.65 Ų
H-Bond Donors18
H-Bond Acceptors28
Rotatable Bonds15
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001519.53
LogP ≤ 5-0.55
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1028

Analyze (1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vancomycin
CID 14969
Vancomycin Hydrochloride
CID 6420023
Telavancin
CID 3081362
Teicoplanin
CID 133065662
Dalbavancin
CID 16134627
Oritavancin
CID 16136912
Avoparcin
CID 16132294
Ristocetin
CID 16204749
Teicoplanin A2-2
CID 16198036
Vancomycin aglycone
CID 445835
Pradimicin A
CID 5479145
Oritavancin Diphosphate
CID 53297457

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid?
The IUPAC name of (1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid (CID 45380298) is (1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid.
What is the SMILES notation for (1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid?
The canonical SMILES for (1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)NC(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](OC3C[C@](C)(N)C(=O)[C@H](C)O3)c3ccc(cc3)Oc3cc2cc(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)C(=O)[C@H](C)O2)Oc2ccc(cc2)[C@H]1O.
What is the InChIKey of (1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid?
The InChIKey is ASFBVALBQHMSMU-SHVBXMGPSA-N. The full InChI is InChI=1S/C73H86N10O26/c1-28(2)18-40(77-7)64(94)82-54-56(89)31-8-13-36(14-9-31)104-44-20-34-21-45(60(44)109-71-61(58(91)57(90)46(27-84)106-71)108-49-26-73(6,76)63(93)30(4)103-49)105-37-15-10-32(11-16-37)59(107-48-25-72(5,75)62(92)29(3)102-48)55-69(99)81-53(70(100)101)39-22-35(85)23-43(87)50(39)38-19-33(12-17-42(38)86)51(66(96)83-55)80-67(97)52(34)79-65(95)41(24-47(74)88)78-68(54)98/h8-17,19-23,28-30,40-41,46,48-49,51-59,61,71,77,84-87,89-91H,18,24-27,75-76H2,1-7H3,(H2,74,88)(H,78,98)(H,79,95)(H,80,97)(H,81,99)(H,82,94)(H,83,96)(H,100,101)/t29-,30-,40+,41?,46+,48?,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,71?,72-,73-/m0/s1.
What are the key properties of (1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid?
(1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid has a molecular weight of 1519.53 g/mol, XLogP of -0.55, 15 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,25R,28R,40S)-2-[(4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-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(50),4,6(49),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 45380298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).