(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione — IUPAC name, SMILES, InChIKey & properties

Name: (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 88970661) has the molecular formula C63H96Cl2N4O15S and a molecular weight of 1252.45 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

Compound Name	(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
PubChem CID	88970661
Molecular Formula	C63H96Cl2N4O15S
Molecular Weight	1252.45 g/mol
Exact Mass	1250.60
IUPAC Name	(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILES	COc1ccc(N(CCS[C@@H]2C(=O)O[C@@]3(C)[C@H]2[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@@H](N4CCOCC4)[C@@H]2N(C)C)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@@H]3C)Cc2c(Cl)cncc2Cl)cc1OC1CCCC1
InChI	InChI=1S/C63H96Cl2N4O15S/c1-35-30-62(9,76-15)57(83-60-52(67(11)12)47(28-36(2)78-60)68-22-25-77-26-23-68)38(4)54(82-50-31-61(8,75-14)56(71)40(6)79-50)39(5)58(72)80-41(7)63(10)51(37(3)53(35)70)55(59(73)84-63)85-27-24-69(34-44-45(64)32-66-33-46(44)65)42-20-21-48(74-13)49(29-42)81-43-18-16-17-19-43/h20-21,29,32-33,35-41,43,47,50-52,54-57,60,71H,16-19,22-28,30-31,34H2,1-15H3/t35-,36-,37-,38+,39-,40+,41-,47-,50+,51+,52+,54+,55+,56+,57-,60+,61-,62-,63-/m1/s1
InChIKey	UOJDRROBVCWTMB-AIOSURCNSA-N
XLogP	9.05
TPSA	195.58 Å²
H-Bond Donors	1
H-Bond Acceptors	20
Rotatable Bonds	18
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.45
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 88970661) is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

What is the SMILES notation for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The canonical SMILES for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is COc1ccc(N(CCS[C@@H]2C(=O)O[C@@]3(C)[C@H]2[C@@H](C)C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@@H](N4CCOCC4)[C@@H]2N(C)C)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@@H]3C)Cc2c(Cl)cncc2Cl)cc1OC1CCCC1.

What is the InChIKey of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The InChIKey is UOJDRROBVCWTMB-AIOSURCNSA-N. The full InChI is InChI=1S/C63H96Cl2N4O15S/c1-35-30-62(9,76-15)57(83-60-52(67(11)12)47(28-36(2)78-60)68-22-25-77-26-23-68)38(4)54(82-50-31-61(8,75-14)56(71)40(6)79-50)39(5)58(72)80-41(7)63(10)51(37(3)53(35)70)55(59(73)84-63)85-27-24-69(34-44-45(64)32-66-33-46(44)65)42-20-21-48(74-13)49(29-42)81-43-18-16-17-19-43/h20-21,29,32-33,35-41,43,47,50-52,54-57,60,71H,16-19,22-28,30-31,34H2,1-15H3/t35-,36-,37-,38+,39-,40+,41-,47-,50+,51+,52+,54+,55+,56+,57-,60+,61-,62-,63-/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

Where does this data come from?

All data for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3S,4R,6R)-3-(dimethylamino)-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,2,5,7,9,11,13-heptamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 88970661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).