(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide

C85H106Cl2N10O23 — CID 88991299

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide (PubChem CID 88991299) has the molecular formula C85H106Cl2N10O23 and a molecular weight of 1706.74 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide
• PubChem CID: 88991299
• Molecular Formula: C85H106Cl2N10O23
• Molecular Weight: 1706.74 g/mol
• Exact Mass: 1704.68
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide
• SMILES: CCCCCCCC(=O)NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(C)cc(O)cc1[C@@H](C(=O)NC1C3CC4CC(C3)CC1C4)NC2=O
• InChI: InChI=1S/C85H106Cl2N10O23/c1-8-9-10-11-12-13-60(101)91-61(102)33-53-78(109)93-66-46-30-57(116-55-18-15-42(28-50(55)86)70(103)68(82(113)90-53)96-77(108)52(89-7)20-36(2)3)74(120-84-75(73(106)72(105)59(35-98)118-84)119-62-34-85(6,88)76(107)38(5)115-62)58(31-46)117-56-19-16-43(29-51(56)87)71(104)69-83(114)95-67(81(112)92-64-44-23-39-22-40(25-44)26-45(64)24-39)49-32-47(99)21-37(4)63(49)48-27-41(14-17-54(48)100)65(79(110)97-69)94-80(66)111/h14-19,21,27-32,36,38-40,44-45,52-53,59,62,64-73,75-76,84,89,98-100,103-107H,8-13,20,22-26,33-35,88H2,1-7H3,(H,90,113)(H,92,112)(H,93,109)(H,94,111)(H,95,114)(H,96,108)(H,97,110)(H,91,101,102)/t38-,39?,40?,44?,45?,52+,53-,59+,62-,64?,65+,66+,67-,68+,69-,70+,71+,72+,73-,75+,76+,84-,85-/m0/s1
• InChIKey: VNIGVWPKAREAGZ-NOMRTTSRSA-N
• XLogP: 5.08
• TPSA: 505.14 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1706.74
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide (CID 88991299) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide is CCCCCCCC(=O)NC(=O)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(C)cc(O)cc1[C@@H](C(=O)NC1C3CC4CC(C3)CC1C4)NC2=O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide?

The InChIKey is VNIGVWPKAREAGZ-NOMRTTSRSA-N. The full InChI is InChI=1S/C85H106Cl2N10O23/c1-8-9-10-11-12-13-60(101)91-61(102)33-53-78(109)93-66-46-30-57(116-55-18-15-42(28-50(55)86)70(103)68(82(113)90-53)96-77(108)52(89-7)20-36(2)3)74(120-84-75(73(106)72(105)59(35-98)118-84)119-62-34-85(6,88)76(107)38(5)115-62)58(31-46)117-56-19-16-43(29-51(56)87)71(104)69-83(114)95-67(81(112)92-64-44-23-39-22-40(25-44)26-45(64)24-39)49-32-47(99)21-37(4)63(49)48-27-41(14-17-54(48)100)65(79(110)97-69)94-80(66)111/h14-19,21,27-32,36,38-40,44-45,52-53,59,62,64-73,75-76,84,89,98-100,103-107H,8-13,20,22-26,33-35,88H2,1-7H3,(H,90,113)(H,92,112)(H,93,109)(H,94,111)(H,95,114)(H,96,108)(H,97,110)(H,91,101,102)/t38-,39?,40?,44?,45?,52+,53-,59+,62-,64?,65+,66+,67-,68+,69-,70+,71+,72+,73-,75+,76+,84-,85-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide?

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide has a molecular weight of 1706.74 g/mol, XLogP of 5.08, 20 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-2,18,32,37-tetrahydroxy-35-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octanoylamino)-2-oxoethyl]-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-carboxamide is sourced from PubChem (CID 88991299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).