(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C41H77N3O12 — CID 54299311

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 54299311) has the molecular formula C41H77N3O12 and a molecular weight of 804.08 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 54299311
• Molecular Formula: C41H77N3O12
• Molecular Weight: 804.08 g/mol
• Exact Mass: 803.55
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@]3(CNC(C)O3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C41H77N3O12/c1-16-30-40(11,49)34(46)26(6)44(14)20-22(2)18-38(9,48)35(55-37-32(45)29(43(12)13)17-23(3)51-37)24(4)33(25(5)36(47)53-30)54-31-19-39(10,50-15)41(27(7)52-31)21-42-28(8)56-41/h22-35,37,42,45-46,48-49H,16-21H2,1-15H3/t22-,23-,24+,25-,26-,27+,28?,29+,30-,31?,32-,33+,34-,35-,37+,38-,39-,40-,41+/m1/s1
• InChIKey: SDBNCRDTNDYLNE-YVISWABSSA-N
• XLogP: 2.24
• TPSA: 181.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.08
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 54299311) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@]3(CNC(C)O3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is SDBNCRDTNDYLNE-YVISWABSSA-N. The full InChI is InChI=1S/C41H77N3O12/c1-16-30-40(11,49)34(46)26(6)44(14)20-22(2)18-38(9,48)35(55-37-32(45)29(43(12)13)17-23(3)51-37)24(4)33(25(5)36(47)53-30)54-31-19-39(10,50-15)41(27(7)52-31)21-42-28(8)56-41/h22-35,37,42,45-46,48-49H,16-21H2,1-15H3/t22-,23-,24+,25-,26-,27+,28?,29+,30-,31?,32-,33+,34-,35-,37+,38-,39-,40-,41+/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 804.08 g/mol, XLogP of 2.24, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[[(5S,6R,10S)-6-methoxy-2,6,10-trimethyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 54299311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).