(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

C25H43NO8 — CID 162965389

IUPAC(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
SMILESC[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O[C@@H]2[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@](C)(O)[C@@H]([C@@H](C)O)OC(=O)[C@@H]2C)O1
InChIInChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/b10-9-/t13-,14+,15-,16-,17-,18+,20-,21-,22-,24+,25+/m1/s1
InChIKeyHYJMTIGQCJGKFQ-YMQABTRKSA-N
MW485.62 g/mol
LogP1.28
Rot. Bonds4

About (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

(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 (PubChem CID 162965389) has the molecular formula C25H43NO8 and a molecular weight of 485.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162965389
Molecular FormulaC25H43NO8
Molecular Weight485.62 g/mol
Exact Mass485.30
IUPAC Name(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
SMILESC[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O[C@@H]2[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@](C)(O)[C@@H]([C@@H](C)O)OC(=O)[C@@H]2C)O1
InChIInChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/b10-9-/t13-,14+,15-,16-,17-,18+,20-,21-,22-,24+,25+/m1/s1
InChIKeyHYJMTIGQCJGKFQ-YMQABTRKSA-N
XLogP1.28
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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,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,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
(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
(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,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
(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,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
(7S,10R,12R,13R,14S)-7-[(3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13,14-dihydroxy-5-[(2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-4,6,8,10,12,15-hexamethyl-2-oxabicyclo[12.1.0]pentadecane-3,11-dione
CID 71024155

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O[C@@H]2[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@](C)(O)[C@@H]([C@@H](C)O)OC(=O)[C@@H]2C)O1.
What is the InChIKey of (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?
The InChIKey is HYJMTIGQCJGKFQ-YMQABTRKSA-N. The full InChI is InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/b10-9-/t13-,14+,15-,16-,17-,18+,20-,21-,22-,24+,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 485.62 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162965389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).