(3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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

C52H84N4O17 — CID 167283467

IUPAC(3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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
SMILESCC1/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)CCN)[C@@H]2O)C[C@@H]2OC(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](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)NCCN
InChIInChI=1S/C52H84N4O17/c1-31-17-15-13-11-9-7-5-6-8-10-12-14-16-18-38(72-51-49(67)46(48(66)34(4)71-51)56-43(63)21-22-53)28-42-45(50(68)55-24-23-54)41(62)30-52(69,73-42)29-37(59)26-40(61)39(60)20-19-35(57)25-36(58)27-44(64)70-33(3)32(2)47(31)65/h5-18,31-42,45-49,51,57-62,65-67,69H,19-30,53-54H2,1-4H3,(H,55,68)(H,56,63)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t31?,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,45+,46-,47+,48+,49-,51+,52?/m0/s1
InChIKeyHLVUZLSZWMUSLG-HQBXRVGLSA-N
MW1037.25 g/mol
LogP-0.79
Rot. Bonds8

About (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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

(3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 167283467) has the molecular formula C52H84N4O17 and a molecular weight of 1037.25 g/mol. Its IUPAC name is (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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(3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 CID167283467
Molecular FormulaC52H84N4O17
Molecular Weight1037.25 g/mol
Exact Mass1036.58
IUPAC Name(3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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
SMILESCC1/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)CCN)[C@@H]2O)C[C@@H]2OC(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](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)NCCN
InChIInChI=1S/C52H84N4O17/c1-31-17-15-13-11-9-7-5-6-8-10-12-14-16-18-38(72-51-49(67)46(48(66)34(4)71-51)56-43(63)21-22-53)28-42-45(50(68)55-24-23-54)41(62)30-52(69,73-42)29-37(59)26-40(61)39(60)20-19-35(57)25-36(58)27-44(64)70-33(3)32(2)47(31)65/h5-18,31-42,45-49,51,57-62,65-67,69H,19-30,53-54H2,1-4H3,(H,55,68)(H,56,63)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t31?,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,45+,46-,47+,48+,49-,51+,52?/m0/s1
InChIKeyHLVUZLSZWMUSLG-HQBXRVGLSA-N
XLogP-0.79
TPSA366.53 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.25
LogP ≤ 5-0.79
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Analyze (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 167283467) is (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 CC1/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)CCN)[C@@H]2O)C[C@@H]2OC(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](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)NCCN.
What is the InChIKey of (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 HLVUZLSZWMUSLG-HQBXRVGLSA-N. The full InChI is InChI=1S/C52H84N4O17/c1-31-17-15-13-11-9-7-5-6-8-10-12-14-16-18-38(72-51-49(67)46(48(66)34(4)71-51)56-43(63)21-22-53)28-42-45(50(68)55-24-23-54)41(62)30-52(69,73-42)29-37(59)26-40(61)39(60)20-19-35(57)25-36(58)27-44(64)70-33(3)32(2)47(31)65/h5-18,31-42,45-49,51,57-62,65-67,69H,19-30,53-54H2,1-4H3,(H,55,68)(H,56,63)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t31?,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,45+,46-,47+,48+,49-,51+,52?/m0/s1.
What are the key properties of (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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?
(3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 1037.25 g/mol, XLogP of -0.79, 8 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-N-(2-aminoethyl)-33-[(2S,3S,4S,5S,6S)-4-(3-aminopropanoylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 167283467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).