(3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one

C29H53NO6 — CID 145467365

IUPAC(3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one
SMILES[H]/N=C1/[C@H](C)CC(C)(C)[C@H](O[C@H]2C[C@@H](C)C[C@@H](C)O2)[C@@H](C)C[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C
InChIInChI=1S/C29H53NO6/c1-11-22-29(10,33)25(31)21(7)24(30)19(5)15-28(8,9)26(17(3)14-18(4)27(32)35-22)36-23-13-16(2)12-20(6)34-23/h16-23,25-26,30-31,33H,11-15H2,1-10H3/b30-24-/t16-,17-,18+,19+,20+,21-,22+,23-,25+,26+,29+/m0/s1
InChIKeyYFHNMNOEYZHSKM-LAZJMHHTSA-N
MW511.74 g/mol
LogP5.35
Rot. Bonds3

About (3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one

(3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one (PubChem CID 145467365) has the molecular formula C29H53NO6 and a molecular weight of 511.74 g/mol. Its IUPAC name is (3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one.

Molecular Properties

Compound Name(3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one
PubChem CID145467365
Molecular FormulaC29H53NO6
Molecular Weight511.74 g/mol
Exact Mass511.39
IUPAC Name(3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one
SMILES[H]/N=C1/[C@H](C)CC(C)(C)[C@H](O[C@H]2C[C@@H](C)C[C@@H](C)O2)[C@@H](C)C[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C
InChIInChI=1S/C29H53NO6/c1-11-22-29(10,33)25(31)21(7)24(30)19(5)15-28(8,9)26(17(3)14-18(4)27(32)35-22)36-23-13-16(2)12-20(6)34-23/h16-23,25-26,30-31,33H,11-15H2,1-10H3/b30-24-/t16-,17-,18+,19+,20+,21-,22+,23-,25+,26+,29+/m0/s1
InChIKeyYFHNMNOEYZHSKM-LAZJMHHTSA-N
XLogP5.35
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.74
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one with MolForge

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Related Compounds

(3R,4S,5R,7R,9R,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-10-imino-4-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 89224780
(3R,7R,9R,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-10-imino-7-methoxy-3,6,6,7,9,11,13-heptamethyl-oxacyclotetradecane-2,4-dione
CID 143101141
(3R,5R,6R,7R,9R,11S,12R,13S,14R)-14-ethyl-7-ethynyl-12,13-dihydroxy-10-imino-7-methoxy-3,5,6,9,11,13-hexamethyl-oxacyclotetradecane-2,4-dione
CID 145467877
(3R,4S,5S,6R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-[(2R,5R,6S)-5-hydroxy-4,4,6-trimethyloxan-2-yl]oxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
CID 59073470
(14R)-6-[(6R)-4-(dimethylamino)-3-methoxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-methoxy-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecane-2,10-dione
CID 59965172
(3R,4S,5S,6R,7S,9R,10S,11S,12R,13S,14R)-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-6-[6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-oxacyclotetradecan-2-one
CID 167376476
cis-(2R,12S)-12-[(2S)-4,6-dimethyloxan-2-yl]oxy-2-ethyl-3,9-dihydroxy-4-methoxy-3,5,13-trimethyl-1-oxa-5-azacyclotetradecan-14-one
CID 143417773
(3R,4S,5R,6R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-3,5,6,7,9,11,13-heptamethyl-4-[(2S,4S,5R,6S)-4,5,6-trimethyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 145467526
(2R,3R,7R,9S,11S)-2-ethyl-3,4-dihydroxy-9-methoxy-3,7,9,11,13-pentamethyl-6-methylidene-1-oxa-5-azacyclotetradecan-14-one
CID 143277701
(2R,8R,10R,11R,12S)-11-[4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-5,8,10,12,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 142182626
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-6-[(2S,4S,6R)-6-methyl-4-(methylamino)oxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 71050117
(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-6-iodo-3,5,8,10,11,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 145467930

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one?
The IUPAC name of (3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one (CID 145467365) is (3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one.
What is the SMILES notation for (3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one?
The canonical SMILES for (3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one is [H]/N=C1/[C@H](C)CC(C)(C)[C@H](O[C@H]2C[C@@H](C)C[C@@H](C)O2)[C@@H](C)C[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C.
What is the InChIKey of (3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one?
The InChIKey is YFHNMNOEYZHSKM-LAZJMHHTSA-N. The full InChI is InChI=1S/C29H53NO6/c1-11-22-29(10,33)25(31)21(7)24(30)19(5)15-28(8,9)26(17(3)14-18(4)27(32)35-22)36-23-13-16(2)12-20(6)34-23/h16-23,25-26,30-31,33H,11-15H2,1-10H3/b30-24-/t16-,17-,18+,19+,20+,21-,22+,23-,25+,26+,29+/m0/s1.
What are the key properties of (3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one?
(3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one has a molecular weight of 511.74 g/mol, XLogP of 5.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R,9R,11S,12R,13S,14R)-6-[(2S,4S,6R)-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-imino-3,5,7,7,9,11,13-heptamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 145467365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).