(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide (PubChem CID 59450602) has the molecular formula C79H98ClN11O19 and a molecular weight of 1541.16 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide.

Molecular Properties

Compound Name	(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide
PubChem CID	59450602
Molecular Formula	C79H98ClN11O19
Molecular Weight	1541.16 g/mol
Exact Mass	1539.67
IUPAC Name	(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide
SMILES	CCCCCCCCNC(=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)Oc2ccc(cc2)[C@@H](OC2CC(C)(N)C(O)C(C)O2)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NC1C3CC4CC(C3)CC1C4)NC2=O
InChI	InChI=1S/C79H98ClN11O19/c1-7-8-9-10-11-12-21-83-78(106)85-58(95)34-52-72(100)87-63-45-30-56(68(97)57(31-45)109-55-20-16-42(29-50(55)80)67(96)65(76(104)84-52)90-71(99)51(82-6)22-36(2)3)108-47-17-13-40(14-18-47)69(110-59-35-79(5,81)70(98)37(4)107-59)66-77(105)89-64(75(103)86-61-43-24-38-23-39(26-43)27-44(61)25-38)49-32-46(92)33-54(94)60(49)48-28-41(15-19-53(48)93)62(73(101)91-66)88-74(63)102/h13-20,28-33,36-39,43-44,51-52,59,61-67,69-70,82,92-94,96-98H,7-12,21-27,34-35,81H2,1-6H3,(H,84,104)(H,86,103)(H,87,100)(H,88,102)(H,89,105)(H,90,99)(H,91,101)(H2,83,85,95,106)/t37?,38?,39?,43?,44?,51-,52+,59?,61?,62-,63-,64+,65-,66+,67-,69-,70?,79?/m1/s1
InChIKey	MCQKBGCEVFHDDI-JBICHDSBSA-N
XLogP	6.54
TPSA	458.25 Å²
H-Bond Donors	17
H-Bond Acceptors	21
Rotatable Bonds	18
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1541.16
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide (CID 59450602) is (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide is CCCCCCCCNC(=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)Oc2ccc(cc2)[C@@H](OC2CC(C)(N)C(O)C(C)O2)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)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)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide?

The InChIKey is MCQKBGCEVFHDDI-JBICHDSBSA-N. The full InChI is InChI=1S/C79H98ClN11O19/c1-7-8-9-10-11-12-21-83-78(106)85-58(95)34-52-72(100)87-63-45-30-56(68(97)57(31-45)109-55-20-16-42(29-50(55)80)67(96)65(76(104)84-52)90-71(99)51(82-6)22-36(2)3)108-47-17-13-40(14-18-47)69(110-59-35-79(5,81)70(98)37(4)107-59)66-77(105)89-64(75(103)86-61-43-24-38-23-39(26-43)27-44(61)25-38)49-32-46(92)33-54(94)60(49)48-28-41(15-19-53(48)93)62(73(101)91-66)88-74(63)102/h13-20,28-33,36-39,43-44,51-52,59,61-67,69-70,82,92-94,96-98H,7-12,21-27,34-35,81H2,1-6H3,(H,84,104)(H,86,103)(H,87,100)(H,88,102)(H,89,105)(H,90,99)(H,91,101)(H2,83,85,95,106)/t37?,38?,39?,43?,44?,51-,52+,59?,61?,62-,63-,64+,65-,66+,67-,69-,70?,79?/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide?

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-15-chloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-22-[2-(octylcarbamoylamino)-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(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide is sourced from PubChem (CID 59450602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).