(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

C28H51NO8 — CID 59986234

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](C)CCC(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C28H51NO8/c1-10-22-17(5)23(31)16(4)21(30)12-11-14(2)26(18(6)24(32)19(7)27(34)36-22)37-28-25(33)20(29(8)9)13-15(3)35-28/h14-20,22-26,28,31-33H,10-13H2,1-9H3/t14-,15?,16-,17-,18-,19+,20?,22+,23+,24-,25?,26-,28?/m0/s1
InChIKeyYMDZOUIDFOLZBF-JODWDHNTSA-N
MW529.72 g/mol
LogP2.38
Rot. Bonds4

About (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

(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 (PubChem CID 59986234) has the molecular formula C28H51NO8 and a molecular weight of 529.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59986234
Molecular FormulaC28H51NO8
Molecular Weight529.72 g/mol
Exact Mass529.36
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](C)CCC(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C28H51NO8/c1-10-22-17(5)23(31)16(4)21(30)12-11-14(2)26(18(6)24(32)19(7)27(34)36-22)37-28-25(33)20(29(8)9)13-15(3)35-28/h14-20,22-26,28,31-33H,10-13H2,1-9H3/t14-,15?,16-,17-,18-,19+,20?,22+,23+,24-,25?,26-,28?/m0/s1
InChIKeyYMDZOUIDFOLZBF-JODWDHNTSA-N
XLogP2.38
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.72
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 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
(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione
CID 59895546
(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
(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
14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
CID 21343786
(3S,4S,5S,6S,7S,13S,14S,15R,16R)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-4-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,7,13,15,16-hexamethyl-1,9-dioxacyclohexadecane-2,12-dione
CID 124766984
(3R,5R,6S,7S,9R,11E,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 5282036
(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
(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,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,6R,9R,10S,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,7,10,12,13-pentahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 71027698

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](C)CCC(=O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (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?
The InChIKey is YMDZOUIDFOLZBF-JODWDHNTSA-N. The full InChI is InChI=1S/C28H51NO8/c1-10-22-17(5)23(31)16(4)21(30)12-11-14(2)26(18(6)24(32)19(7)27(34)36-22)37-28-25(33)20(29(8)9)13-15(3)35-28/h14-20,22-26,28,31-33H,10-13H2,1-9H3/t14-,15?,16-,17-,18-,19+,20?,22+,23+,24-,25?,26-,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 529.72 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59986234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).