(1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione

C59H88N2O17 — CID 162540391

About (1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione

(1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione (PubChem CID 162540391) has the molecular formula C59H88N2O17 and a molecular weight of 1097.35 g/mol. Its IUPAC name is (1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione.

Molecular Properties

• Compound Name: (1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione
• PubChem CID: 162540391
• Molecular Formula: C59H88N2O17
• Molecular Weight: 1097.35 g/mol
• Exact Mass: 1096.61
• IUPAC Name: (1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione
• SMILES: CNc1ccc(C(=O)CC(O)CC[C@H](C)[C@H]2OC(=O)C[C@@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C)[C@H](C[C@@H](O[C@@H]4O[C@H](C)[C@@H](N)[C@H](O)C4O)C=CC=CC=CC=CC=CC=CC=C[C@@H]2C)O3)cc1
• InChI: InChI=1S/C59H88N2O17/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-49(76-58-56(73)55(72)54(60)39(4)75-58)33-52-38(3)51(70)35-59(74,78-52)34-48(68)30-46(66)28-44(64)26-43(63)27-45(65)29-47(67)32-53(71)77-57(36)37(2)20-25-42(62)31-50(69)40-21-23-41(61-5)24-22-40/h6-19,21-24,36-39,42-44,46-49,51-52,54-58,61-64,66-68,70,72-74H,20,25-35,60H2,1-5H3/t36-,37-,38+,39+,42?,43+,44-,46-,47-,48-,49-,51-,52-,54+,55-,56?,57-,58-,59+/m0/s1
• InChIKey: SIJFZOSSGXKJCI-ANFXLLMCSA-N
• XLogP: 3.68
• TPSA: 328.48 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.35
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione?

The IUPAC name of (1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione (CID 162540391) is (1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione.

What is the SMILES notation for (1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione?

The canonical SMILES for (1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione is CNc1ccc(C(=O)CC(O)CC[C@H](C)[C@H]2OC(=O)C[C@@H](O)CC(=O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C)[C@H](C[C@@H](O[C@@H]4O[C@H](C)[C@@H](N)[C@H](O)C4O)C=CC=CC=CC=CC=CC=CC=C[C@@H]2C)O3)cc1.

What is the InChIKey of (1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione?

The InChIKey is SIJFZOSSGXKJCI-ANFXLLMCSA-N. The full InChI is InChI=1S/C59H88N2O17/c1-36-18-16-14-12-10-8-6-7-9-11-13-15-17-19-49(76-58-56(73)55(72)54(60)39(4)75-58)33-52-38(3)51(70)35-59(74,78-52)34-48(68)30-46(66)28-44(64)26-43(63)27-45(65)29-47(67)32-53(71)77-57(36)37(2)20-25-42(62)31-50(69)40-21-23-41(61-5)24-22-40/h6-19,21-24,36-39,42-44,46-49,51-52,54-58,61-64,66-68,70,72-74H,20,25-35,60H2,1-5H3/t36-,37-,38+,39+,42?,43+,44-,46-,47-,48-,49-,51-,52-,54+,55-,56?,57-,58-,59+/m0/s1.

What are the key properties of (1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione?

(1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione has a molecular weight of 1097.35 g/mol, XLogP of 3.68, 10 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5S,7R,9R,13S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18,36-dimethyl-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-11,15-dione is sourced from PubChem (CID 162540391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).