(1S,2R,18R,19R,22S,25R,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

C75H82Cl2N10O27 — CID 58939961

IUPAC(1S,2R,18R,19R,22S,25R,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=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(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NC(=O)CN)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C75H82Cl2N10O27/c1-29(2)16-41(81-74(107)108-28-31-8-6-5-7-9-31)66(99)85-57-59(94)33-11-14-45(39(76)18-33)110-47-20-35-21-48(63(47)114-73-64(62(97)61(96)49(27-88)112-73)113-52-25-75(4,87-51(93)26-78)65(98)30(3)109-52)111-46-15-12-34(19-40(46)77)60(95)58-71(104)84-56(72(105)106)38-22-36(89)23-44(91)53(38)37-17-32(10-13-43(37)90)54(68(101)86-58)83-69(102)55(35)82-67(100)42(24-50(79)92)80-70(57)103/h5-15,17-23,29-30,41-42,49,52,54-62,64-65,73,88-91,94-98H,16,24-28,78H2,1-4H3,(H2,79,92)(H,80,103)(H,81,107)(H,82,100)(H,83,102)(H,84,104)(H,85,99)(H,86,101)(H,87,93)(H,105,106)/t30-,41-,42-,49+,52-,54?,55+,56-,57+,58-,59+,60+,61+,62-,64+,65+,73?,75-/m0/s1
InChIKeyBADDFXXPBNZPEH-QIFAWPBLSA-N
MW1626.43 g/mol
LogP0.93
Rot. Bonds17

About (1S,2R,18R,19R,22S,25R,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(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,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (PubChem CID 58939961) has the molecular formula C75H82Cl2N10O27 and a molecular weight of 1626.43 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(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,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
PubChem CID58939961
Molecular FormulaC75H82Cl2N10O27
Molecular Weight1626.43 g/mol
Exact Mass1624.47
IUPAC Name(1S,2R,18R,19R,22S,25R,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=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(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NC(=O)CN)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C75H82Cl2N10O27/c1-29(2)16-41(81-74(107)108-28-31-8-6-5-7-9-31)66(99)85-57-59(94)33-11-14-45(39(76)18-33)110-47-20-35-21-48(63(47)114-73-64(62(97)61(96)49(27-88)112-73)113-52-25-75(4,87-51(93)26-78)65(98)30(3)109-52)111-46-15-12-34(19-40(46)77)60(95)58-71(104)84-56(72(105)106)38-22-36(89)23-44(91)53(38)37-17-32(10-13-43(37)90)54(68(101)86-58)83-69(102)55(35)82-67(100)42(24-50(79)92)80-70(57)103/h5-15,17-23,29-30,41-42,49,52,54-62,64-65,73,88-91,94-98H,16,24-28,78H2,1-4H3,(H2,79,92)(H,80,103)(H,81,107)(H,82,100)(H,83,102)(H,84,104)(H,85,99)(H,86,101)(H,87,93)(H,105,106)/t30-,41-,42-,49+,52-,54?,55+,56-,57+,58-,59+,60+,61+,62-,64+,65+,73?,75-/m0/s1
InChIKeyBADDFXXPBNZPEH-QIFAWPBLSA-N
XLogP0.93
TPSA585.89 Ų
H-Bond Donors20
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001626.43
LogP ≤ 50.93
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1027

Analyze (1S,2R,18R,19R,22S,25R,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(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,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(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,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (CID 58939961) is (1S,2R,18R,19R,22S,25R,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(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,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(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,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(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](NC(=O)OCc1ccccc1)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=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(c3OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NC(=O)CN)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?
The InChIKey is BADDFXXPBNZPEH-QIFAWPBLSA-N. The full InChI is InChI=1S/C75H82Cl2N10O27/c1-29(2)16-41(81-74(107)108-28-31-8-6-5-7-9-31)66(99)85-57-59(94)33-11-14-45(39(76)18-33)110-47-20-35-21-48(63(47)114-73-64(62(97)61(96)49(27-88)112-73)113-52-25-75(4,87-51(93)26-78)65(98)30(3)109-52)111-46-15-12-34(19-40(46)77)60(95)58-71(104)84-56(72(105)106)38-22-36(89)23-44(91)53(38)37-17-32(10-13-43(37)90)54(68(101)86-58)83-69(102)55(35)82-67(100)42(24-50(79)92)80-70(57)103/h5-15,17-23,29-30,41-42,49,52,54-62,64-65,73,88-91,94-98H,16,24-28,78H2,1-4H3,(H2,79,92)(H,80,103)(H,81,107)(H,82,100)(H,83,102)(H,84,104)(H,85,99)(H,86,101)(H,87,93)(H,105,106)/t30-,41-,42-,49+,52-,54?,55+,56-,57+,58-,59+,60+,61+,62-,64+,65+,73?,75-/m0/s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(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,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 1626.43 g/mol, XLogP of 0.93, 17 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,22S,25R,40S)-48-[(3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 58939961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).