(1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one

C36H50ClNO3 — CID 155561099

IUPAC(1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5c([nH]c6ccc(Cl)cc56)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
InChIInChI=1S/C36H50ClNO3/c1-31(2)13-9-14-36(8,41-31)23-12-15-34(6)28(23)25(39)17-27-33(5)18-22-21-16-20(37)10-11-24(21)38-30(22)32(3,4)29(33)26(40)19-35(27,34)7/h10-11,16,23,25,27-29,38-39H,9,12-15,17-19H2,1-8H3/t23-,25+,27+,28-,29-,33+,34+,35+,36+/m0/s1
InChIKeyVYOASZMCYJJXFL-ZUVMCECZSA-N
MW580.25 g/mol
LogP8.41
Rot. Bonds1

About (1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one

(1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one (PubChem CID 155561099) has the molecular formula C36H50ClNO3 and a molecular weight of 580.25 g/mol. Its IUPAC name is (1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one.

Molecular Properties

Compound Name(1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one
PubChem CID155561099
Molecular FormulaC36H50ClNO3
Molecular Weight580.25 g/mol
Exact Mass579.35
IUPAC Name(1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5c([nH]c6ccc(Cl)cc56)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
InChIInChI=1S/C36H50ClNO3/c1-31(2)13-9-14-36(8,41-31)23-12-15-34(6)28(23)25(39)17-27-33(5)18-22-21-16-20(37)10-11-24(21)38-30(22)32(3,4)29(33)26(40)19-35(27,34)7/h10-11,16,23,25,27-29,38-39H,9,12-15,17-19H2,1-8H3/t23-,25+,27+,28-,29-,33+,34+,35+,36+/m0/s1
InChIKeyVYOASZMCYJJXFL-ZUVMCECZSA-N
XLogP8.41
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.25
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one?
The IUPAC name of (1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one (CID 155561099) is (1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one.
What is the SMILES notation for (1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one?
The canonical SMILES for (1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one is CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)Cc5c([nH]c6ccc(Cl)cc56)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1.
What is the InChIKey of (1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one?
The InChIKey is VYOASZMCYJJXFL-ZUVMCECZSA-N. The full InChI is InChI=1S/C36H50ClNO3/c1-31(2)13-9-14-36(8,41-31)23-12-15-34(6)28(23)25(39)17-27-33(5)18-22-21-16-20(37)10-11-24(21)38-30(22)32(3,4)29(33)26(40)19-35(27,34)7/h10-11,16,23,25,27-29,38-39H,9,12-15,17-19H2,1-8H3/t23-,25+,27+,28-,29-,33+,34+,35+,36+/m0/s1.
What are the key properties of (1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one?
(1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one has a molecular weight of 580.25 g/mol, XLogP of 8.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,6S,9R,10R,13R)-20-chloro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one is sourced from PubChem (CID 155561099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).