(2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

C42H79N3O12 — CID 90939520

About (2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 90939520) has the molecular formula C42H79N3O12 and a molecular weight of 818.10 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 90939520
• Molecular Formula: C42H79N3O12
• Molecular Weight: 818.10 g/mol
• Exact Mass: 817.57
• IUPAC Name: (2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CCCN1CO[C@@]2(C1)[C@H](C)O[C@@H](O[C@H]1[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)C(C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)C[C@@]2(C)OC
• InChI: InChI=1S/C42H79N3O12/c1-15-17-45-22-42(52-23-45)29(8)54-32(20-40(42,10)51-14)56-34-26(5)36(57-38-33(46)30(44(12)13)18-25(4)53-38)39(9,49)19-24(3)21-43-28(7)35(47)41(11,50)31(16-2)55-37(48)27(34)6/h24-36,38,43,46-47,49-50H,15-23H2,1-14H3/t24-,25-,26+,27-,28-,29+,30+,31-,32+,33-,34+,35-,36-,38+,39?,40-,41-,42+/m1/s1
• InChIKey: XTCDBDXXHMDVPA-FFWLAYODSA-N
• XLogP: 2.64
• TPSA: 181.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.10
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 90939520) is (2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CCCN1CO[C@@]2(C1)[C@H](C)O[C@@H](O[C@H]1[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)C(C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C)C[C@@]2(C)OC.

What is the InChIKey of (2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is XTCDBDXXHMDVPA-FFWLAYODSA-N. The full InChI is InChI=1S/C42H79N3O12/c1-15-17-45-22-42(52-23-45)29(8)54-32(20-40(42,10)51-14)56-34-26(5)36(57-38-33(46)30(44(12)13)18-25(4)53-38)39(9,49)19-24(3)21-43-28(7)35(47)41(11,50)31(16-2)55-37(48)27(34)6/h24-36,38,43,46-47,49-50H,15-23H2,1-14H3/t24-,25-,26+,27-,28-,29+,30+,31-,32+,33-,34+,35-,36-,38+,39?,40-,41-,42+/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 818.10 g/mol, XLogP of 2.64, 9 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,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,8R,10S)-6-methoxy-6,10-dimethyl-3-propyl-1,9-dioxa-3-azaspiro[4.5]decan-8-yl]oxy]-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 90939520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).