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

Name: (1S,2R,5R,6S,7S,9R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,13-pentamethyl-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,9R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,6S,7S,9R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 122592319) has the molecular formula C52H77Cl2N3O12S and a molecular weight of 1039.17 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,9R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

Compound Name	(1S,2R,5R,6S,7S,9R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
PubChem CID	122592319
Molecular Formula	C52H77Cl2N3O12S
Molecular Weight	1039.17 g/mol
Exact Mass	1037.46
IUPAC Name	(1S,2R,5R,6S,7S,9R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILES	CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC)[C@](C)(OC)CCC(=O)[C@H](C)[C@H]2[C@H](SCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@@]21C
InChI	InChI=1S/C52H77Cl2N3O12S/c1-13-42-52(7)43(30(3)39(58)20-21-51(6,64-12)47(31(4)44(59)32(5)48(60)67-42)68-50-45(63-11)38(56(8)9)24-29(2)65-50)46(49(61)69-52)70-23-22-57(28-35-36(53)26-55-27-37(35)54)33-18-19-40(62-10)41(25-33)66-34-16-14-15-17-34/h18-19,25-27,29-32,34,38,42-47,50,59H,13-17,20-24,28H2,1-12H3/t29-,30+,31+,32-,38+,42-,43+,44+,45-,46+,47?,50?,51-,52-/m1/s1
InChIKey	FFOBHARTOIXKRS-RJRBWWJZSA-N
XLogP	8.58
TPSA	164.65 Å²
H-Bond Donors	1
H-Bond Acceptors	16
Rotatable Bonds	16
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.17
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7S,9R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,13-pentamethyl-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,9R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione?

The IUPAC name of (1S,2R,5R,6S,7S,9R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 122592319) is (1S,2R,5R,6S,7S,9R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

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

The canonical SMILES for (1S,2R,5R,6S,7S,9R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC)[C@](C)(OC)CCC(=O)[C@H](C)[C@H]2[C@H](SCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@@]21C.

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

The InChIKey is FFOBHARTOIXKRS-RJRBWWJZSA-N. The full InChI is InChI=1S/C52H77Cl2N3O12S/c1-13-42-52(7)43(30(3)39(58)20-21-51(6,64-12)47(31(4)44(59)32(5)48(60)67-42)68-50-45(63-11)38(56(8)9)24-29(2)65-50)46(49(61)69-52)70-23-22-57(28-35-36(53)26-55-27-37(35)54)33-18-19-40(62-10)41(25-33)66-34-16-14-15-17-34/h18-19,25-27,29-32,34,38,42-47,50,59H,13-17,20-24,28H2,1-12H3/t29-,30+,31+,32-,38+,42-,43+,44+,45-,46+,47?,50?,51-,52-/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S,9R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,13-pentamethyl-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,9R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(3R,4S,6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,13-pentamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 122592319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).