N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide — IUPAC name, SMILES, InChIKey & properties

Name: N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide

N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide (PubChem CID 143843537) has the molecular formula C57H85Cl2N3O16S and a molecular weight of 1171.28 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound Name	N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide
PubChem CID	143843537
Molecular Formula	C57H85Cl2N3O16S
Molecular Weight	1171.28 g/mol
Exact Mass	1169.50
IUPAC Name	N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide
SMILES	CC[C@H]1OC(=O)C(C)[C@@H](OC2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)[C@H]2O)C(C)(OC)C[C@@H](C)C(=O)C(C)C2C(SCCCc3c(C(=O)Nc4c(Cl)cncc4Cl)ccc(OC)c3OC)C(=O)O[C@@]21C
InChI	InChI=1S/C57H85Cl2N3O16S/c1-17-40-57(10)42(48(53(68)78-57)79-22-18-19-34-35(20-21-39(69-13)47(34)70-14)51(66)61-43-36(58)26-60-27-37(43)59)30(4)44(63)28(2)24-56(9,72-16)50(77-54-45(64)38(62(11)12)23-29(3)73-54)31(5)46(32(6)52(67)75-40)76-41-25-55(8,71-15)49(65)33(7)74-41/h20-21,26-33,38,40-42,45-46,48-50,54,64-65H,17-19,22-25H2,1-16H3,(H,60,61,66)/t28-,29?,30?,31+,32?,33?,38?,40-,41?,42?,45-,46+,48?,49+,50-,54+,55?,56?,57-/m1/s1
InChIKey	DIVQJMRVRWIKTH-LOASFRNDSA-N
XLogP	7.97
TPSA	229.20 Å²
H-Bond Donors	3
H-Bond Acceptors	19
Rotatable Bonds	17
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.28
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Analyze N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide (CID 143843537) is N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide is CC[C@H]1OC(=O)C(C)[C@@H](OC2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)[C@H]2O)C(C)(OC)C[C@@H](C)C(=O)C(C)C2C(SCCCc3c(C(=O)Nc4c(Cl)cncc4Cl)ccc(OC)c3OC)C(=O)O[C@@]21C.

What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide?

The InChIKey is DIVQJMRVRWIKTH-LOASFRNDSA-N. The full InChI is InChI=1S/C57H85Cl2N3O16S/c1-17-40-57(10)42(48(53(68)78-57)79-22-18-19-34-35(20-21-39(69-13)47(34)70-14)51(66)61-43-36(58)26-60-27-37(43)59)30(4)44(63)28(2)24-56(9,72-16)50(77-54-45(64)38(62(11)12)23-29(3)73-54)31(5)46(32(6)52(67)75-40)76-41-25-55(8,71-15)49(65)33(7)74-41/h20-21,26-33,38,40-42,45-46,48-50,54,64-65H,17-19,22-25H2,1-16H3,(H,60,61,66)/t28-,29?,30?,31+,32?,33?,38?,40-,41?,42?,45-,46+,48?,49+,50-,54+,55?,56?,57-/m1/s1.

What are the key properties of N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide?

Where does this data come from?

All data for N-(3,5-dichloro-4-pyridinyl)-2-[3-[[(1S,2R,6S,7S,8R,11R)-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-15-yl]sulfanyl]propyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 143843537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).