3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate

C61H89N3O18 — CID 177484402

About 3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate

3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate (PubChem CID 177484402) has the molecular formula C61H89N3O18 and a molecular weight of 1152.39 g/mol. Its IUPAC name is 3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate.

Molecular Properties

• Compound Name: 3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate
• PubChem CID: 177484402
• Molecular Formula: C61H89N3O18
• Molecular Weight: 1152.39 g/mol
• Exact Mass: 1151.61
• IUPAC Name: 3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate
• SMILES: C[C@@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)[C@H](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)OCC#Cc1ccccc1
• InChI: InChI=1S/C61H89N3O18/c1-38-22-16-13-11-9-7-5-6-8-10-12-14-19-26-46(81-60-57(74)54(56(73)41(4)80-60)64-58(75)47(63)27-20-30-62)35-51-53(59(76)78-31-21-25-42-23-17-15-18-24-42)50(70)37-61(77,82-51)36-45(67)33-49(69)48(68)29-28-43(65)32-44(66)34-52(71)79-40(3)39(2)55(38)72/h5-19,22-24,26,38-41,43-51,53-57,60,65-70,72-74,77H,20,27-37,62-63H2,1-4H3,(H,64,75)/t38-,39-,40-,41+,43+,44+,45-,46-,47+,48+,49+,50-,51-,53+,54-,55+,56+,57-,60-,61+/m0/s1
• InChIKey: RTZIOWWRJDNWHB-DWZNZMFWSA-N
• XLogP: 1.45
• TPSA: 363.73 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.39
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate?

The IUPAC name of 3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate (CID 177484402) is 3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate.

What is the SMILES notation for 3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate?

The canonical SMILES for 3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate is C[C@@H]1[C@H](O)[C@@H](C)C=CC=CC=CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](NC(=O)[C@H](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)OCC#Cc1ccccc1.

What is the InChIKey of 3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate?

The InChIKey is RTZIOWWRJDNWHB-DWZNZMFWSA-N. The full InChI is InChI=1S/C61H89N3O18/c1-38-22-16-13-11-9-7-5-6-8-10-12-14-19-26-46(81-60-57(74)54(56(73)41(4)80-60)64-58(75)47(63)27-20-30-62)35-51-53(59(76)78-31-21-25-42-23-17-15-18-24-42)50(70)37-61(77,82-51)36-45(67)33-49(69)48(68)29-28-43(65)32-44(66)34-52(71)79-40(3)39(2)55(38)72/h5-19,22-24,26,38-41,43-51,53-57,60,65-70,72-74,77H,20,27-37,62-63H2,1-4H3,(H,64,75)/t38-,39-,40-,41+,43+,44+,45-,46-,47+,48+,49+,50-,51-,53+,54-,55+,56+,57-,60-,61+/m0/s1.

What are the key properties of 3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate?

3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate has a molecular weight of 1152.39 g/mol, XLogP of 1.45, 9 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenylprop-2-ynyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[(2R)-2,5-diaminopentanoyl]amino]-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-carboxylate is sourced from PubChem (CID 177484402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).