(1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide

C62H100N2O28 — CID 91611615

About (1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide

(1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide (PubChem CID 91611615) has the molecular formula C62H100N2O28 and a molecular weight of 1321.47 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide
• PubChem CID: 91611615
• Molecular Formula: C62H100N2O28
• Molecular Weight: 1321.47 g/mol
• Exact Mass: 1320.65
• IUPAC Name: (1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide
• SMILES: CC1[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)C(C(=O)NCC(O)CO)C(C[C@@H](OC3O[C@H](C)[C@@H](O)[C@H](NC[C@@]4(O)OC[C@@H](O)[C@@H](OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)C=CC=CC=CC=CC=CC=CC=C[C@H](C)[C@H]1O)O2
• InChI: InChI=1S/C62H100N2O28/c1-32-17-15-13-11-9-7-5-6-8-10-12-14-16-18-40(89-59-53(79)49(51(77)35(4)88-59)64-31-62(85)57(82)56(44(74)30-86-62)91-60-55(81)54(80)52(78)46(29-66)90-60)24-45-48(58(83)63-27-39(70)28-65)43(73)26-61(84,92-45)25-38(69)22-42(72)41(71)20-19-36(67)21-37(68)23-47(75)87-34(3)33(2)50(32)76/h5-18,32-46,48-57,59-60,64-74,76-82,84-85H,19-31H2,1-4H3,(H,63,83)/t32-,33?,34-,35+,36+,37+,38-,39?,40-,41+,42+,43-,44+,45?,46+,48?,49-,50+,51+,52+,53-,54-,55+,56+,57-,59?,60?,61+,62+/m0/s1
• InChIKey: YQXCMVNPKSJVBN-VNIOITLJSA-N
• XLogP: -5.65
• TPSA: 507.18 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.47
LogP ≤ 5	-5.65
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide?

The IUPAC name of (1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide (CID 91611615) is (1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide.

What is the SMILES notation for (1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide?

The canonical SMILES for (1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide is CC1[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)C(C(=O)NCC(O)CO)C(C[C@@H](OC3O[C@H](C)[C@@H](O)[C@H](NC[C@@]4(O)OC[C@@H](O)[C@@H](OC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)C=CC=CC=CC=CC=CC=CC=C[C@H](C)[C@H]1O)O2.

What is the InChIKey of (1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide?

The InChIKey is YQXCMVNPKSJVBN-VNIOITLJSA-N. The full InChI is InChI=1S/C62H100N2O28/c1-32-17-15-13-11-9-7-5-6-8-10-12-14-16-18-40(89-59-53(79)49(51(77)35(4)88-59)64-31-62(85)57(82)56(44(74)30-86-62)91-60-55(81)54(80)52(78)46(29-66)90-60)24-45-48(58(83)63-27-39(70)28-65)43(73)26-61(84,92-45)25-38(69)22-42(72)41(71)20-19-36(67)21-37(68)23-47(75)87-34(3)33(2)50(32)76/h5-18,32-46,48-57,59-60,64-74,76-82,84-85H,19-31H2,1-4H3,(H,63,83)/t32-,33?,34-,35+,36+,37+,38-,39?,40-,41+,42+,43-,44+,45?,46+,48?,49-,50+,51+,52+,53-,54-,55+,56+,57-,59?,60?,61+,62+/m0/s1.

What are the key properties of (1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide?

(1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide has a molecular weight of 1321.47 g/mol, XLogP of -5.65, 12 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R,6R,9R,11R,15S,17R,18S,33R,37S)-33-[(3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]oxan-2-yl]oxy-N-(2,3-dihydroxypropyl)-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-carboxamide is sourced from PubChem (CID 91611615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).