(3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one

C43H74N2O12 — CID 51346988

IUPAC(3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one
SMILESCO[C@]1(C)C[C@H](O[C@H]2[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)[C@H](O)[C@H](C)CN(C)[C@@H](COCc3ccccc3)COC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C43H74N2O12/c1-25-19-42(7,50)39(57-41-36(47)33(44(9)10)18-27(3)54-41)28(4)37(56-34-20-43(8,51-12)38(48)30(6)55-34)29(5)40(49)53-24-32(45(11)21-26(2)35(25)46)23-52-22-31-16-14-13-15-17-31/h13-17,25-30,32-39,41,46-48,50H,18-24H2,1-12H3/t25-,26-,27-,28+,29-,30+,32+,33+,34+,35+,36-,37+,38+,39-,41+,42+,43-/m1/s1
InChIKeyKILFLXZIERWOKO-LZTHILATSA-N
MW811.07 g/mol
LogP3.20
Rot. Bonds10

About (3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one

(3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one (PubChem CID 51346988) has the molecular formula C43H74N2O12 and a molecular weight of 811.07 g/mol. Its IUPAC name is (3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one.

Molecular Properties

Compound Name(3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one
PubChem CID51346988
Molecular FormulaC43H74N2O12
Molecular Weight811.07 g/mol
Exact Mass810.52
IUPAC Name(3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one
SMILESCO[C@]1(C)C[C@H](O[C@H]2[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)[C@H](O)[C@H](C)CN(C)[C@@H](COCc3ccccc3)COC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C43H74N2O12/c1-25-19-42(7,50)39(57-41-36(47)33(44(9)10)18-27(3)54-41)28(4)37(56-34-20-43(8,51-12)38(48)30(6)55-34)29(5)40(49)53-24-32(45(11)21-26(2)35(25)46)23-52-22-31-16-14-13-15-17-31/h13-17,25-30,32-39,41,46-48,50H,18-24H2,1-12H3/t25-,26-,27-,28+,29-,30+,32+,33+,34+,35+,36-,37+,38+,39-,41+,42+,43-/m1/s1
InChIKeyKILFLXZIERWOKO-LZTHILATSA-N
XLogP3.20
TPSA169.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.07
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one?
The IUPAC name of (3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one (CID 51346988) is (3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one.
What is the SMILES notation for (3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one?
The canonical SMILES for (3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one is CO[C@]1(C)C[C@H](O[C@H]2[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)[C@H](O)[C@H](C)CN(C)[C@@H](COCc3ccccc3)COC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one?
The InChIKey is KILFLXZIERWOKO-LZTHILATSA-N. The full InChI is InChI=1S/C43H74N2O12/c1-25-19-42(7,50)39(57-41-36(47)33(44(9)10)18-27(3)54-41)28(4)37(56-34-20-43(8,51-12)38(48)30(6)55-34)29(5)40(49)53-24-32(45(11)21-26(2)35(25)46)23-52-22-31-16-14-13-15-17-31/h13-17,25-30,32-39,41,46-48,50H,18-24H2,1-12H3/t25-,26-,27-,28+,29-,30+,32+,33+,34+,35+,36-,37+,38+,39-,41+,42+,43-/m1/s1.
What are the key properties of (3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one?
(3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one has a molecular weight of 811.07 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8R,10S,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,14-hexamethyl-3-(phenylmethoxymethyl)-1-oxa-4-azacyclopentadecan-15-one is sourced from PubChem (CID 51346988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).