(3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

C24H41NO7 — CID 162857986

IUPAC(3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@H](C)C(=O)/C=C/[C@@]1(C)O
InChIInChI=1S/C24H41NO7/c1-8-19-24(5,29)11-9-18(26)14(2)13-15(3)21(16(4)22(28)31-19)32-23-20(27)17(25(6)7)10-12-30-23/h9,11,14-17,19-21,23,27,29H,8,10,12-13H2,1-7H3/b11-9+/t14-,15-,16-,17-,19+,20+,21-,23-,24+/m0/s1
InChIKeyBALHIOWUVHIDAH-YEYXUZCJSA-N
MW455.59 g/mol
LogP1.92
Rot. Bonds4

About (3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

(3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (PubChem CID 162857986) has the molecular formula C24H41NO7 and a molecular weight of 455.59 g/mol. Its IUPAC name is (3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.

Molecular Properties

Compound Name(3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
PubChem CID162857986
Molecular FormulaC24H41NO7
Molecular Weight455.59 g/mol
Exact Mass455.29
IUPAC Name(3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@H](C)C(=O)/C=C/[C@@]1(C)O
InChIInChI=1S/C24H41NO7/c1-8-19-24(5,29)11-9-18(26)14(2)13-15(3)21(16(4)22(28)31-19)32-23-20(27)17(25(6)7)10-12-30-23/h9,11,14-17,19-21,23,27,29H,8,10,12-13H2,1-7H3/b11-9+/t14-,15-,16-,17-,19+,20+,21-,23-,24+/m0/s1
InChIKeyBALHIOWUVHIDAH-YEYXUZCJSA-N
XLogP1.92
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(3R,4S,5S,7R,9Z,11R,12S)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 162926719
(3R,4S,5S,7R,9R,10E,11S,13S,14R)-6-[(4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 162403679
(3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
CID 162957921
(3R,5Z,7S,9R,11Z,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
CID 6443728
(3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(1R,3S,4S,5R)-4-hydroxy-3-methoxy-3,5-dimethylcyclohexyl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 71052459

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The IUPAC name of (3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (CID 162857986) is (3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.
What is the SMILES notation for (3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The canonical SMILES for (3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2OCC[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@H](C)C(=O)/C=C/[C@@]1(C)O.
What is the InChIKey of (3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The InChIKey is BALHIOWUVHIDAH-YEYXUZCJSA-N. The full InChI is InChI=1S/C24H41NO7/c1-8-19-24(5,29)11-9-18(26)14(2)13-15(3)21(16(4)22(28)31-19)32-23-20(27)17(25(6)7)10-12-30-23/h9,11,14-17,19-21,23,27,29H,8,10,12-13H2,1-7H3/b11-9+/t14-,15-,16-,17-,19+,20+,21-,23-,24+/m0/s1.
What are the key properties of (3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
(3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione has a molecular weight of 455.59 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 162857986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).