(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one

C81H144N2O33 — CID 10103066

About (1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one

(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one (PubChem CID 10103066) has the molecular formula C81H144N2O33 and a molecular weight of 1674.02 g/mol. Its IUPAC name is (1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one.

Molecular Properties

• Compound Name: (1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one
• PubChem CID: 10103066
• Molecular Formula: C81H144N2O33
• Molecular Weight: 1674.02 g/mol
• Exact Mass: 1672.97
• IUPAC Name: (1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one
• SMILES: CCC[C@@H](O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)[C@@H](C)[C@@H](O)[C@@H](/C=C/[C@H](O)[C@@H](C)[C@@H]1C/C=C(\C)[C@@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H](O)[C@@H](C)[C@H](O)C[C@@H]2C[C@H](O)[C@@H](O)[C@](O)(C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](N)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)CC[C@@H](O)C[C@@H](O)C/C=C(\CC)C(=O)O1)O2)CC
• InChI: InChI=1S/C81H144N2O33/c1-15-18-55(109-61-33-80(14,83)74(101)44(13)106-61)39(8)63(92)45(16-2)22-25-51(87)38(7)56-26-20-36(5)62(91)40(9)57(111-78-71(100)69(98)67(96)59(34-84)113-78)31-53(89)37(6)52(88)28-49-29-54(90)75(102)81(104,116-49)32-58(35(4)19-23-47(85)27-48(86)24-21-46(17-3)76(103)110-56)112-79-73(115-77-70(99)68(97)65(94)42(11)107-77)72(66(95)43(12)108-79)114-60-30-50(82)64(93)41(10)105-60/h20-22,25,35,37-45,47-75,77-79,84-102,104H,15-19,23-24,26-34,82-83H2,1-14H3/b25-22+,36-20+,46-21+/t35-,37-,38+,39+,40-,41+,42+,43+,44-,45+,47+,48-,49+,50+,51-,52+,53+,54-,55+,56-,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+,68-,69-,70+,71-,72-,73+,74+,75+,77-,78+,79-,80-,81-/m0/s1
• InChIKey: VJKZKLDZOAFAEE-FBGNOLEZSA-N
• XLogP: -1.70
• TPSA: 584.47 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.02
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one?

The IUPAC name of (1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one (CID 10103066) is (1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one.

What is the SMILES notation for (1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one?

The canonical SMILES for (1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one is CCC[C@@H](O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)[C@@H](C)[C@@H](O)[C@@H](/C=C/[C@H](O)[C@@H](C)[C@@H]1C/C=C(\C)[C@@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H](O)[C@@H](C)[C@H](O)C[C@@H]2C[C@H](O)[C@@H](O)[C@](O)(C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@@H](N)[C@H](O)[C@@H](C)O4)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C)CC[C@@H](O)C[C@@H](O)C/C=C(\CC)C(=O)O1)O2)CC.

What is the InChIKey of (1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one?

The InChIKey is VJKZKLDZOAFAEE-FBGNOLEZSA-N. The full InChI is InChI=1S/C81H144N2O33/c1-15-18-55(109-61-33-80(14,83)74(101)44(13)106-61)39(8)63(92)45(16-2)22-25-51(87)38(7)56-26-20-36(5)62(91)40(9)57(111-78-71(100)69(98)67(96)59(34-84)113-78)31-53(89)37(6)52(88)28-49-29-54(90)75(102)81(104,116-49)32-58(35(4)19-23-47(85)27-48(86)24-21-46(17-3)76(103)110-56)112-79-73(115-77-70(99)68(97)65(94)42(11)107-77)72(66(95)43(12)108-79)114-60-30-50(82)64(93)41(10)105-60/h20-22,25,35,37-45,47-75,77-79,84-102,104H,15-19,23-24,26-34,82-83H2,1-14H3/b25-22+,36-20+,46-21+/t35-,37-,38+,39+,40-,41+,42+,43+,44-,45+,47+,48-,49+,50+,51-,52+,53+,54-,55+,56-,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+,68-,69-,70+,71-,72-,73+,74+,75+,77-,78+,79-,80-,81-/m0/s1.

What are the key properties of (1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one?

(1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one has a molecular weight of 1674.02 g/mol, XLogP of -1.70, 22 rotatable bonds, 22 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S,7R,9S,11E,15S,17E,19S,20R,21R,23R,24S,25R,27R,29S,30R)-15-[(E,2R,3S,6R,7S,8S,9R)-9-[(2R,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-ethyl-3,7-dihydroxy-8-methyldodec-4-en-2-yl]-3-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12-ethyl-1,7,9,19,23,25,29,30-octahydroxy-4,18,20,24-tetramethyl-21-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14,31-dioxabicyclo[25.3.1]hentriaconta-11,17-dien-13-one is sourced from PubChem (CID 10103066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).