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

C₄₆H₇₁NO₁₇ — CID 154930117

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

(15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 154930117) has the molecular formula C₄₆H₇₁NO₁₇ and a molecular weight of 910.06 g/mol. Its IUPAC name is (15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

Molecular Properties

• Compound Name: (15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• PubChem CID: 154930117
• Molecular Formula: C₄₆H₇₁NO₁₇
• Molecular Weight: 910.06 g/mol
• Exact Mass: 909.47
• IUPAC Name: (15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• SMILES: C[C@H]1C[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@H]2O)C[C@@H]2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)O1)C[C@H](O)C2C(=O)O
• InChI: InChI=1S/C46H71NO17/c1-27-16-14-12-10-8-6-4-5-7-9-11-13-15-17-33(63-45-43(57)41(47)42(56)29(3)62-45)24-38-40(44(58)59)37(54)26-46(60,64-38)25-32(50)22-36(53)34(51)19-18-30(48)21-31(49)23-39(55)61-28(2)20-35(27)52/h4-17,27-38,40-43,45,48-54,56-57,60H,18-26,47H2,1-3H3,(H,58,59)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t27-,28-,29+,30?,31?,32?,33?,34?,35-,36?,37-,38-,40?,41-,42+,43+,45?,46?/m0/s1
• InChIKey: YFMMNRNSTUPXBU-IFEVSQRISA-N
• XLogP: 0.47
• TPSA: 319.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.06
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of (15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 154930117) is (15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

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

The canonical SMILES for (15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is C[C@H]1C[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(OC2O[C@H](C)[C@@H](O)[C@H](N)[C@H]2O)C[C@@H]2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)O1)C[C@H](O)C2C(=O)O.

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

The InChIKey is YFMMNRNSTUPXBU-IFEVSQRISA-N. The full InChI is InChI=1S/C46H71NO17/c1-27-16-14-12-10-8-6-4-5-7-9-11-13-15-17-33(63-45-43(57)41(47)42(56)29(3)62-45)24-38-40(44(58)59)37(54)26-46(60,64-38)25-32(50)22-36(53)34(51)19-18-30(48)21-31(49)23-39(55)61-28(2)20-35(27)52/h4-17,27-38,40-43,45,48-54,56-57,60H,18-26,47H2,1-3H3,(H,58,59)/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+,17-15+/t27-,28-,29+,30?,31?,32?,33?,34?,35-,36?,37-,38-,40?,41-,42+,43+,45?,46?/m0/s1.

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

(15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 910.06 g/mol, XLogP of 0.47, 3 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,17S,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,18-dimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 154930117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154930117 — identifiers, structure, computed properties (public domain)

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