(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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

C59H101N5O17 — CID 91339596

About (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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 91339596) has the molecular formula C59H101N5O17 and a molecular weight of 1152.47 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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: 91339596
• Molecular Formula: C59H101N5O17
• Molecular Weight: 1152.47 g/mol
• Exact Mass: 1151.72
• IUPAC Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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: 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](N(CC(N)CCCCN)CC(N)CCCCN)[C@@H]2O)CC2O[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)O
• InChI: InChI=1S/C59H101N5O17/c1-37-21-15-13-11-9-7-5-6-8-10-12-14-16-24-46(80-58-56(74)53(55(73)40(4)79-58)64(35-41(62)22-17-19-27-60)36-42(63)23-18-20-28-61)32-50-52(57(75)76)49(70)34-59(77,81-50)33-45(67)30-48(69)47(68)26-25-43(65)29-44(66)31-51(71)78-39(3)38(2)54(37)72/h5-16,21,24,37-50,52-56,58,65-70,72-74,77H,17-20,22-23,25-36,60-63H2,1-4H3,(H,75,76)/t37-,38-,39-,40+,41?,42?,43+,44+,45-,46-,47+,48+,49-,50?,52+,53-,54+,55+,56-,58-,59+/m0/s1
• InChIKey: KNRZGNDWUUKIOL-HHEYSXRJSA-N
• XLogP: 0.97
• TPSA: 400.91 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.47
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

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,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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 91339596) is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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 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](N(CC(N)CCCCN)CC(N)CCCCN)[C@@H]2O)CC2O[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)O.

What is the InChIKey of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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 KNRZGNDWUUKIOL-HHEYSXRJSA-N. The full InChI is InChI=1S/C59H101N5O17/c1-37-21-15-13-11-9-7-5-6-8-10-12-14-16-24-46(80-58-56(74)53(55(73)40(4)79-58)64(35-41(62)22-17-19-27-60)36-42(63)23-18-20-28-61)32-50-52(57(75)76)49(70)34-59(77,81-50)33-45(67)30-48(69)47(68)26-25-43(65)29-44(66)31-51(71)78-39(3)38(2)54(37)72/h5-16,21,24,37-50,52-56,58,65-70,72-74,77H,17-20,22-23,25-36,60-63H2,1-4H3,(H,75,76)/t37-,38-,39-,40+,41?,42?,43+,44+,45-,46-,47+,48+,49-,50?,52+,53-,54+,55+,56-,58-,59+/m0/s1.

What are the key properties of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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 1152.47 g/mol, XLogP of 0.97, 16 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis(2,6-diaminohexyl)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 91339596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).