2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C30H57NO10 — CID 154606143

IUPAC2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCCC1(O)OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)CC(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O
InChIInChI=1S/C30H57NO10/c1-12-30(37)29(9,36)24(32)20(5)31(10)16-17(2)13-27(7,35)14-18(3)23(19(4)26(34)41-30)40-22-15-28(8,38-11)25(33)21(6)39-22/h17-25,32-33,35-37H,12-16H2,1-11H3/t17?,18?,19?,20?,21-,22-,23?,24?,25-,27?,28+,29?,30?/m0/s1
InChIKeyHHHUXBQCLVCCHV-PTVNOJSASA-N
MW591.78 g/mol
LogP1.80
Rot. Bonds4

About 2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 154606143) has the molecular formula C30H57NO10 and a molecular weight of 591.78 g/mol. Its IUPAC name is 2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

Compound Name2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
PubChem CID154606143
Molecular FormulaC30H57NO10
Molecular Weight591.78 g/mol
Exact Mass591.40
IUPAC Name2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
SMILESCCC1(O)OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)CC(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O
InChIInChI=1S/C30H57NO10/c1-12-30(37)29(9,36)24(32)20(5)31(10)16-17(2)13-27(7,35)14-18(3)23(19(4)26(34)41-30)40-22-15-28(8,38-11)25(33)21(6)39-22/h17-25,32-33,35-37H,12-16H2,1-11H3/t17?,18?,19?,20?,21-,22-,23?,24?,25-,27?,28+,29?,30?/m0/s1
InChIKeyHHHUXBQCLVCCHV-PTVNOJSASA-N
XLogP1.80
TPSA158.38 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one with MolForge

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Related Compounds

(2R,3S,4R,5R,8R,10R,12R,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 59741774
(2R,8R,10R,12R,13S)-2-ethyl-3,4,10-trihydroxy-13-[(4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 134365426
(3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(disulfanylmethoxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 163712891
(2R,3S,4R,5R,8R,10S,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-11-[6-methyl-4-(methylamino)oxan-2-yl]oxy-1-oxa-6-azacyclopentadecan-15-one
CID 167376471
(3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 177487892
2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-11-[3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 23547967
(2R,3S,4R,5R,8R,10R,12S,14R)-11-[4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 84819053
(2R,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 131887698
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,4R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 71066582
(2S,3S,4R,5S,8S,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-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 22869773
(2R,3S,4S,5S,8R,10S,11R,12S,13S,14S)-11-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 159644380
(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 90489754

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The IUPAC name of 2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 154606143) is 2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.
What is the SMILES notation for 2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The canonical SMILES for 2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CCC1(O)OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)CC(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O.
What is the InChIKey of 2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
The InChIKey is HHHUXBQCLVCCHV-PTVNOJSASA-N. The full InChI is InChI=1S/C30H57NO10/c1-12-30(37)29(9,36)24(32)20(5)31(10)16-17(2)13-27(7,35)14-18(3)23(19(4)26(34)41-30)40-22-15-28(8,38-11)25(33)21(6)39-22/h17-25,32-33,35-37H,12-16H2,1-11H3/t17?,18?,19?,20?,21-,22-,23?,24?,25-,27?,28+,29?,30?/m0/s1.
What are the key properties of 2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?
2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 591.78 g/mol, XLogP of 1.80, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,3,4,10-tetrahydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 154606143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).