(4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione

C26H47NO8 — CID 59986237

IUPAC(4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)C[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](C)C[C@@H](C)C(=O)C[C@@H](O)[C@H]1C
InChIInChI=1S/C26H47NO8/c1-8-22-17(5)21(30)13-20(29)14(2)9-15(3)23(11-18(28)12-24(31)34-22)35-26-25(32)19(27(6)7)10-16(4)33-26/h14-19,21-23,25-26,28,30,32H,8-13H2,1-7H3/t14-,15+,16?,17-,18+,19?,21-,22-,23-,25?,26?/m1/s1
InChIKeyFNGQEZHHBCCPCL-ROCOVLFWSA-N
MW501.66 g/mol
LogP1.89
Rot. Bonds4

About (4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione

(4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione (PubChem CID 59986237) has the molecular formula C26H47NO8 and a molecular weight of 501.66 g/mol. Its IUPAC name is (4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione
PubChem CID59986237
Molecular FormulaC26H47NO8
Molecular Weight501.66 g/mol
Exact Mass501.33
IUPAC Name(4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione
SMILESCC[C@H]1OC(=O)C[C@@H](O)C[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](C)C[C@@H](C)C(=O)C[C@@H](O)[C@H]1C
InChIInChI=1S/C26H47NO8/c1-8-22-17(5)21(30)13-20(29)14(2)9-15(3)23(11-18(28)12-24(31)34-22)35-26-25(32)19(27(6)7)10-16(4)33-26/h14-19,21-23,25-26,28,30,32H,8-13H2,1-7H3/t14-,15+,16?,17-,18+,19?,21-,22-,23-,25?,26?/m1/s1
InChIKeyFNGQEZHHBCCPCL-ROCOVLFWSA-N
XLogP1.89
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione with MolForge

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Related Compounds

(3R,4S,6R,7S,9R,11R,12S,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 59986244
(4R,5S,6S,7R,9R,11Z,13Z,15S,16R)-6-[(2R,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,7,9,13-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 162896710
(4R,5S,6S,9R,11E,13E,15S,16R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7,16-diethyl-4-hydroxy-5,9,13,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CID 177467576
2-[(1S,2R,3R,7R,8S,9S,10R,12R,14E,16S)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
CID 59073327
(3R,4S,5S,6S,7S,11R,12S,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 59986234
[(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate
CID 177425389
[9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-13-hydroxy-2,8,12,16-tetramethyl-5-oxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-7-yl] propanoate
CID 163043104
2-[(1S,2R,3R,7R,8S,10R,12R,14E,16S)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetic acid
CID 177496719
[(4R,5S,6S,7R,9R,10R,11E,13E,15S,16R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-10-hydroxy-7-(2-hydroxyethyl)-5,9,13,15-tetramethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-4-yl] acetate
CID 163055495
2-[(14E)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetic acid
CID 6444169
(9E)-4-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 20845996
12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-10-hydroxy-2,5,11,15-tetramethyl-3,7-dioxa-19-azatetracyclo[14.3.1.02,4.013,17]icosa-1(19),16(20),17-trien-8-one
CID 101283409

Frequently Asked Questions

What is the IUPAC name of (4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione (CID 59986237) is (4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)C[C@@H](O)C[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](C)C[C@@H](C)C(=O)C[C@@H](O)[C@H]1C.
What is the InChIKey of (4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is FNGQEZHHBCCPCL-ROCOVLFWSA-N. The full InChI is InChI=1S/C26H47NO8/c1-8-22-17(5)21(30)13-20(29)14(2)9-15(3)23(11-18(28)12-24(31)34-22)35-26-25(32)19(27(6)7)10-16(4)33-26/h14-19,21-23,25-26,28,30,32H,8-13H2,1-7H3/t14-,15+,16?,17-,18+,19?,21-,22-,23-,25?,26?/m1/s1.
What are the key properties of (4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione?
(4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 501.66 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,7S,9R,12R,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-7,9,13-trimethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 59986237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).