cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one

C29H53N3O8 — CID 144781798

IUPACcis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one
SMILESCOC1CC/C(=N\N=C(C)C)C(C)C(O)C(C)(O)COC(=O)C(C)C[C@H](C)[C@H]1OC1OC(C)CC(N(C)C)C1O
InChIInChI=1S/C29H53N3O8/c1-16(2)30-31-21-11-12-23(37-10)25(40-28-24(33)22(32(8)9)14-19(5)39-28)17(3)13-18(4)27(35)38-15-29(7,36)26(34)20(21)6/h17-20,22-26,28,33-34,36H,11-15H2,1-10H3/b31-21+/t17-,18?,19?,20?,22?,23?,24?,25+,26?,28?,29?/m0/s1
InChIKeyLIEMXSVQHJVSIL-FAOFLBBWSA-N
MW571.76 g/mol
LogP2.40
Rot. Bonds5

About cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one

cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one (PubChem CID 144781798) has the molecular formula C29H53N3O8 and a molecular weight of 571.76 g/mol. Its IUPAC name is cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one.

Molecular Properties

Compound Namecis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one
PubChem CID144781798
Molecular FormulaC29H53N3O8
Molecular Weight571.76 g/mol
Exact Mass571.38
IUPAC Namecis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one
SMILESCOC1CC/C(=N\N=C(C)C)C(C)C(O)C(C)(O)COC(=O)C(C)C[C@H](C)[C@H]1OC1OC(C)CC(N(C)C)C1O
InChIInChI=1S/C29H53N3O8/c1-16(2)30-31-21-11-12-23(37-10)25(40-28-24(33)22(32(8)9)14-19(5)39-28)17(3)13-18(4)27(35)38-15-29(7,36)26(34)20(21)6/h17-20,22-26,28,33-34,36H,11-15H2,1-10H3/b31-21+/t17-,18?,19?,20?,22?,23?,24?,25+,26?,28?,29?/m0/s1
InChIKeyLIEMXSVQHJVSIL-FAOFLBBWSA-N
XLogP2.40
TPSA142.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.76
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one with MolForge

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Related Compounds

(3R,4S,5S,7R,11S,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione
CID 25146682
(3R,4S,5S,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,13-dihydroxy-3,5,7,9,11,13,14-heptamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 59894819
(3R,4S,5S,6S,7S,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,13-dihydroxy-3,5,7,9,11,13,14-heptamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 142023180
(3R,4S,5R,6S,7S,9S,11R,12S,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,9,11,13,14-heptamethyl-oxacyclotetradecane-2,10-dione
CID 57394883
(3R,4R,5S,7R,9Z,11S,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 162965389
(11Z)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 6436532
(3R,5R,6S,7S,9R,11Z,13S,14R)-6-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 162919152
(3R,5S,6S,7S,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 131850668
(3S,5R,6S,7R,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 125035142
(3S,5R,6S,7S,8R,9R,12S,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 125035139
3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane
CID 175877225
(3R,5R,6S,7S,9R,11E,13S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-hydroxy-14-[(1R)-1-hydroxyethyl]-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 177393909

Frequently Asked Questions

What is the IUPAC name of cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one?
The IUPAC name of cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one (CID 144781798) is cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one.
What is the SMILES notation for cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one?
The canonical SMILES for cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one is COC1CC/C(=N\N=C(C)C)C(C)C(O)C(C)(O)COC(=O)C(C)C[C@H](C)[C@H]1OC1OC(C)CC(N(C)C)C1O.
What is the InChIKey of cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one?
The InChIKey is LIEMXSVQHJVSIL-FAOFLBBWSA-N. The full InChI is InChI=1S/C29H53N3O8/c1-16(2)30-31-21-11-12-23(37-10)25(40-28-24(33)22(32(8)9)14-19(5)39-28)17(3)13-18(4)27(35)38-15-29(7,36)26(34)20(21)6/h17-20,22-26,28,33-34,36H,11-15H2,1-10H3/b31-21+/t17-,18?,19?,20?,22?,23?,24?,25+,26?,28?,29?/m0/s1.
What are the key properties of cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one?
cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one has a molecular weight of 571.76 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(5S,6R,10E)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-7-methoxy-3,5,11,13-tetramethyl-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradecan-2-one is sourced from PubChem (CID 144781798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).