(1S,2R,18R,19R,22S,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

C76H92ClN11O23 — CID 88985902

About (1S,2R,18R,19R,22S,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (PubChem CID 88985902) has the molecular formula C76H92ClN11O23 and a molecular weight of 1563.08 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
• PubChem CID: 88985902
• Molecular Formula: C76H92ClN11O23
• Molecular Weight: 1563.08 g/mol
• Exact Mass: 1561.61
• IUPAC Name: (1S,2R,18R,19R,22S,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)NCCOCCOC)C(=O)NC2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2C)[C@H]1O
• InChI: InChI=1S/C76H92ClN11O23/c1-31(2)16-45(79-4)68(98)87-60-62(93)36-7-10-49(32(3)17-36)108-51-25-40-26-52(67(51)111-75-66(97)65(96)64(95)53(30-78)110-75)109-50-11-8-37(24-44(50)77)63(94)61-74(104)86-59(72(102)83-56-38-19-33-18-34(21-38)22-39(56)20-33)43-27-41(89)28-48(91)55(43)42-23-35(6-9-47(42)90)57(70(100)88-61)85-71(101)58(40)84-69(99)46(81-73(60)103)29-54(92)82-76(105)80-12-13-107-15-14-106-5/h6-11,17,23-28,31,33-34,38-39,45-46,53,56-66,75,79,89-91,93-97H,12-16,18-22,29-30,78H2,1-5H3,(H,81,103)(H,83,102)(H,84,99)(H,85,101)(H,86,104)(H,87,98)(H,88,100)(H2,80,82,92,105)/t33?,34?,38?,39?,45-,46+,53-,56?,57-,58?,59+,60-,61+,62-,63-,64-,65+,66-,75+/m1/s1
• InChIKey: HFLCBSOVXFETGX-GIMFZPCWSA-N
• XLogP: 1.35
• TPSA: 517.17 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.08
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	19
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,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (CID 88985902) is (1S,2R,18R,19R,22S,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),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,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(=O)NC(=O)NCCOCCOC)C(=O)NC2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NC4C5CC6CC(C5)CC4C6)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2C)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The InChIKey is HFLCBSOVXFETGX-GIMFZPCWSA-N. The full InChI is InChI=1S/C76H92ClN11O23/c1-31(2)16-45(79-4)68(98)87-60-62(93)36-7-10-49(32(3)17-36)108-51-25-40-26-52(67(51)111-75-66(97)65(96)64(95)53(30-78)110-75)109-50-11-8-37(24-44(50)77)63(94)61-74(104)86-59(72(102)83-56-38-19-33-18-34(21-38)22-39(56)20-33)43-27-41(89)28-48(91)55(43)42-23-35(6-9-47(42)90)57(70(100)88-61)85-71(101)58(40)84-69(99)46(81-73(60)103)29-54(92)82-76(105)80-12-13-107-15-14-106-5/h6-11,17,23-28,31,33-34,38-39,45-46,53,56-66,75,79,89-91,93-97H,12-16,18-22,29-30,78H2,1-5H3,(H,81,103)(H,83,102)(H,84,99)(H,85,101)(H,86,104)(H,87,98)(H,88,100)(H2,80,82,92,105)/t33?,34?,38?,39?,45-,46+,53-,56?,57-,58?,59+,60-,61+,62-,63-,64-,65+,66-,75+/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

(1S,2R,18R,19R,22S,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide has a molecular weight of 1563.08 g/mol, XLogP of 1.35, 18 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,28R,40S)-N-(2-adamantyl)-48-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-chloro-2,18,32,35,37-pentahydroxy-22-[2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-2-oxoethyl]-15-methyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 88985902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).