(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

C57H95N5O17 — CID 11423376

About (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (PubChem CID 11423376) has the molecular formula C57H95N5O17 and a molecular weight of 1122.40 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
• PubChem CID: 11423376
• Molecular Formula: C57H95N5O17
• Molecular Weight: 1122.40 g/mol
• Exact Mass: 1121.67
• IUPAC Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
• SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)C(N)CCCN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCCN(C)C
• InChI: InChI=1S/C57H95N5O17/c1-35-21-17-15-13-11-9-7-8-10-12-14-16-18-22-42(78-56-53(72)50(52(71)38(4)77-56)61-54(73)43(59)23-19-26-58)32-47-49(55(74)60-27-20-28-62(5)6)46(68)34-57(75,79-47)33-41(65)30-45(67)44(66)25-24-39(63)29-40(64)31-48(69)76-37(3)36(2)51(35)70/h7-18,21-22,35-47,49-53,56,63-68,70-72,75H,19-20,23-34,58-59H2,1-6H3,(H,60,74)(H,61,73)/b8-7+,11-9+,12-10+,15-13+,16-14+,21-17+,22-18+/t35-,36-,37-,38+,39+,40+,41-,42-,43?,44+,45+,46-,47-,49+,50-,51+,52+,53-,56-,57+/m0/s1
• InChIKey: SOLZESWKYMQGAJ-GBOKGXFOSA-N
• XLogP: -0.08
• TPSA: 369.77 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.40
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (CID 11423376) is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide.

What is the SMILES notation for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The canonical SMILES for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)C(N)CCCN)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)NCCCN(C)C.

What is the InChIKey of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

The InChIKey is SOLZESWKYMQGAJ-GBOKGXFOSA-N. The full InChI is InChI=1S/C57H95N5O17/c1-35-21-17-15-13-11-9-7-8-10-12-14-16-18-22-42(78-56-53(72)50(52(71)38(4)77-56)61-54(73)43(59)23-19-26-58)32-47-49(55(74)60-27-20-28-62(5)6)46(68)34-57(75,79-47)33-41(65)30-45(67)44(66)25-24-39(63)29-40(64)31-48(69)76-37(3)36(2)51(35)70/h7-18,21-22,35-47,49-53,56,63-68,70-72,75H,19-20,23-34,58-59H2,1-6H3,(H,60,74)(H,61,73)/b8-7+,11-9+,12-10+,15-13+,16-14+,21-17+,22-18+/t35-,36-,37-,38+,39+,40+,41-,42-,43?,44+,45+,46-,47-,49+,50-,51+,52+,53-,56-,57+/m0/s1.

What are the key properties of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide has a molecular weight of 1122.40 g/mol, XLogP of -0.08, 12 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-(2,5-diaminopentanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is sourced from PubChem (CID 11423376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).