(1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide

C36H52N2O5S — CID 155530113

IUPAC(1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide
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(S(N)(=O)=O)cc56)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
InChIInChI=1S/C36H52N2O5S/c1-31(2)13-9-14-36(8,43-31)23-12-15-34(6)28(23)25(39)17-27-33(5)18-22-21-16-20(44(37,41)42)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,(H2,37,41,42)/t23-,25+,27+,28-,29-,33+,34+,35+,36+/m0/s1
InChIKeyPUTQQXGIOMZJQJ-ZUVMCECZSA-N
MW624.89 g/mol
LogP6.40
Rot. Bonds2

About (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide

(1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide (PubChem CID 155530113) has the molecular formula C36H52N2O5S and a molecular weight of 624.89 g/mol. Its IUPAC name is (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide.

Molecular Properties

Compound Name(1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide
PubChem CID155530113
Molecular FormulaC36H52N2O5S
Molecular Weight624.89 g/mol
Exact Mass624.36
IUPAC Name(1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide
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(S(N)(=O)=O)cc56)C(C)(C)[C@@H]4C(=O)C[C@]23C)O1
InChIInChI=1S/C36H52N2O5S/c1-31(2)13-9-14-36(8,43-31)23-12-15-34(6)28(23)25(39)17-27-33(5)18-22-21-16-20(44(37,41)42)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,(H2,37,41,42)/t23-,25+,27+,28-,29-,33+,34+,35+,36+/m0/s1
InChIKeyPUTQQXGIOMZJQJ-ZUVMCECZSA-N
XLogP6.40
TPSA122.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.89
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide?
The IUPAC name of (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide (CID 155530113) is (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide.
What is the SMILES notation for (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide?
The canonical SMILES for (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide 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(S(N)(=O)=O)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)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide?
The InChIKey is PUTQQXGIOMZJQJ-ZUVMCECZSA-N. The full InChI is InChI=1S/C36H52N2O5S/c1-31(2)13-9-14-36(8,43-31)23-12-15-34(6)28(23)25(39)17-27-33(5)18-22-21-16-20(44(37,41)42)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,(H2,37,41,42)/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)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide?
(1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide has a molecular weight of 624.89 g/mol, XLogP of 6.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R,6S,9R,10R,13R)-4-hydroxy-1,9,10,14,14-pentamethyl-12-oxo-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-tetraene-20-sulfonamide is sourced from PubChem (CID 155530113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).