(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid

C53H85NO19 — CID 23280944

About (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid (PubChem CID 23280944) has the molecular formula C53H85NO19 and a molecular weight of 1040.25 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid
• PubChem CID: 23280944
• Molecular Formula: C53H85NO19
• Molecular Weight: 1040.25 g/mol
• Exact Mass: 1039.57
• IUPAC Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid
• SMILES: 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](N(CCCO)CCCO)[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](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O
• InChI: InChI=1S/C53H85NO19/c1-33-19-15-13-11-9-7-5-6-8-10-12-14-16-20-40(72-52-50(66)47(49(65)36(4)71-52)54(23-17-25-55)24-18-26-56)30-44-46(51(67)68)43(62)32-53(69,73-44)31-39(59)28-42(61)41(60)22-21-37(57)27-38(58)29-45(63)70-35(3)34(2)48(33)64/h5-16,19-20,33-44,46-50,52,55-62,64-66,69H,17-18,21-32H2,1-4H3,(H,67,68)/b6-5+,9-7+,10-8+,13-11+,14-12+,19-15+,20-16+/t33?,34-,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,46+,47-,48+,49+,50-,52-,53+/m0/s1
• InChIKey: KVHOQVPGNPKYNO-ZCDZDQABSA-N
• XLogP: 0.82
• TPSA: 337.29 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.25
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid?

The IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid (CID 23280944) is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid.

What is the SMILES notation for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid?

The canonical SMILES for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid 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](N(CCCO)CCCO)[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](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O.

What is the InChIKey of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid?

The InChIKey is KVHOQVPGNPKYNO-ZCDZDQABSA-N. The full InChI is InChI=1S/C53H85NO19/c1-33-19-15-13-11-9-7-5-6-8-10-12-14-16-20-40(72-52-50(66)47(49(65)36(4)71-52)54(23-17-25-55)24-18-26-56)30-44-46(51(67)68)43(62)32-53(69,73-44)31-39(59)28-42(61)41(60)22-21-37(57)27-38(58)29-45(63)70-35(3)34(2)48(33)64/h5-16,19-20,33-44,46-50,52,55-62,64-66,69H,17-18,21-32H2,1-4H3,(H,67,68)/b6-5+,9-7+,10-8+,13-11+,14-12+,19-15+,20-16+/t33?,34-,35-,36+,37+,38+,39-,40-,41+,42+,43-,44-,46+,47-,48+,49+,50-,52-,53+/m0/s1.

What are the key properties of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid?

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid has a molecular weight of 1040.25 g/mol, XLogP of 0.82, 10 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(3-hydroxypropyl)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-carboxylic acid is sourced from PubChem (CID 23280944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).