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

C53H87N7O17 — CID 91322513

About (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis[2-(diaminomethylideneamino)ethyl]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-(diaminomethylideneamino)ethyl]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 91322513) has the molecular formula C53H87N7O17 and a molecular weight of 1094.31 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-(diaminomethylideneamino)ethyl]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-(diaminomethylideneamino)ethyl]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: 91322513
• Molecular Formula: C53H87N7O17
• Molecular Weight: 1094.31 g/mol
• Exact Mass: 1093.62
• IUPAC Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis[2-(diaminomethylideneamino)ethyl]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(CCN=C(N)N)CCN=C(N)N)[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/C53H87N7O17/c1-31-17-15-13-11-9-7-5-6-8-10-12-14-16-18-38(76-50-48(70)45(47(69)34(4)75-50)60(23-21-58-51(54)55)24-22-59-52(56)57)28-42-44(49(71)72)41(66)30-53(73,77-42)29-37(63)26-40(65)39(64)20-19-35(61)25-36(62)27-43(67)74-33(3)32(2)46(31)68/h5-18,31-42,44-48,50,61-66,68-70,73H,19-30H2,1-4H3,(H,71,72)(H4,54,55,58)(H4,56,57,59)/t31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41-,42?,44+,45-,46+,47+,48-,50-,53+/m0/s1
• InChIKey: CAUHKATZMUOUGX-BBGOPXNNSA-N
• XLogP: -1.40
• TPSA: 425.63 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.31
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(diaminomethylideneamino)ethyl]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-(diaminomethylideneamino)ethyl]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 91322513) is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis[2-(diaminomethylideneamino)ethyl]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-(diaminomethylideneamino)ethyl]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-(diaminomethylideneamino)ethyl]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(CCN=C(N)N)CCN=C(N)N)[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-(diaminomethylideneamino)ethyl]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 CAUHKATZMUOUGX-BBGOPXNNSA-N. The full InChI is InChI=1S/C53H87N7O17/c1-31-17-15-13-11-9-7-5-6-8-10-12-14-16-18-38(76-50-48(70)45(47(69)34(4)75-50)60(23-21-58-51(54)55)24-22-59-52(56)57)28-42-44(49(71)72)41(66)30-53(73,77-42)29-37(63)26-40(65)39(64)20-19-35(61)25-36(62)27-43(67)74-33(3)32(2)46(31)68/h5-18,31-42,44-48,50,61-66,68-70,73H,19-30H2,1-4H3,(H,71,72)(H4,54,55,58)(H4,56,57,59)/t31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41-,42?,44+,45-,46+,47+,48-,50-,53+/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-(diaminomethylideneamino)ethyl]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-(diaminomethylideneamino)ethyl]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 1094.31 g/mol, XLogP of -1.40, 10 rotatable bonds, 15 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,33R,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[bis[2-(diaminomethylideneamino)ethyl]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 91322513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).