(3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione

C31H49NO7 — CID 165017296

IUPAC(3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione
SMILESCO[C@]1(C)C[C@@H](C)CC[C@H](c2ccccc2)COC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)CC(N(C)C)C1O
InChIInChI=1S/C31H49NO7/c1-19-14-15-24(23-12-10-9-11-13-23)18-37-29(35)22(4)26(33)21(3)28(31(5,17-19)36-8)39-30-27(34)25(32(6)7)16-20(2)38-30/h9-13,19-22,24-25,27-28,30,34H,14-18H2,1-8H3/t19-,20+,21-,22+,24-,25?,27?,28+,30-,31+/m0/s1
InChIKeyKPTOTCKAKOPWES-IRARBBPDSA-N
MW547.73 g/mol
LogP4.19
Rot. Bonds5

About (3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione

(3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione (PubChem CID 165017296) has the molecular formula C31H49NO7 and a molecular weight of 547.73 g/mol. Its IUPAC name is (3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione.

Molecular Properties

Compound Name(3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione
PubChem CID165017296
Molecular FormulaC31H49NO7
Molecular Weight547.73 g/mol
Exact Mass547.35
IUPAC Name(3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione
SMILESCO[C@]1(C)C[C@@H](C)CC[C@H](c2ccccc2)COC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)CC(N(C)C)C1O
InChIInChI=1S/C31H49NO7/c1-19-14-15-24(23-12-10-9-11-13-23)18-37-29(35)22(4)26(33)21(3)28(31(5,17-19)36-8)39-30-27(34)25(32(6)7)16-20(2)38-30/h9-13,19-22,24-25,27-28,30,34H,14-18H2,1-8H3/t19-,20+,21-,22+,24-,25?,27?,28+,30-,31+/m0/s1
InChIKeyKPTOTCKAKOPWES-IRARBBPDSA-N
XLogP4.19
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.73
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione with MolForge

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Related Compounds

(3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3,6,8,10,12-pentamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 167414566
(3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-(hydroxymethyl)-8-methoxy-6,8,10,12-tetramethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 167414537
(7R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-2,5,7,9,11,13-hexamethyl-15-oxa-2,5-diazaspiro[3.12]hexadecane-12,14-dione
CID 175971672
(3R,6R,8R,9R,10R,12R)-9-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12-tetramethyl-3-(2-methylsulfinylethyl)-1-oxa-4-azacyclotridecane-11,13-dione
CID 167414471
(5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione
CID 10462296
(3R,5R,6R,7S,9R,10E,11R,12R,13S,14S)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-phenylmethoxyimino-oxacyclotetradecane-2,4-dione
CID 22871044
(6R,8R,9R,10R)-3-(1-benzylazetidin-3-yl)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
CID 167098097
(1S,2R,5R,7R,8R,9R,11R,12S,13R,14S)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-12-hydroxy-9-methoxy-1,5,7,9,11,12,13-heptamethyl-15-(4-phenylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,16-trione
CID 11600240
(1S,2R,7R,8R,9R,11R,14R,15R)-8-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 168793278
(1R,2S,5R,7S,8S,11S,13R,14R)-15-(1-benzhydrylazetidin-3-yl)-8-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 71048123
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11578084
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-acetyl-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 163584716

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione?
The IUPAC name of (3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione (CID 165017296) is (3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione.
What is the SMILES notation for (3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione?
The canonical SMILES for (3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione is CO[C@]1(C)C[C@@H](C)CC[C@H](c2ccccc2)COC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)CC(N(C)C)C1O.
What is the InChIKey of (3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione?
The InChIKey is KPTOTCKAKOPWES-IRARBBPDSA-N. The full InChI is InChI=1S/C31H49NO7/c1-19-14-15-24(23-12-10-9-11-13-23)18-37-29(35)22(4)26(33)21(3)28(31(5,17-19)36-8)39-30-27(34)25(32(6)7)16-20(2)38-30/h9-13,19-22,24-25,27-28,30,34H,14-18H2,1-8H3/t19-,20+,21-,22+,24-,25?,27?,28+,30-,31+/m0/s1.
What are the key properties of (3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione?
(3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione has a molecular weight of 547.73 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7R,9S,12R)-6-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-methoxy-3,5,7,9-tetramethyl-12-phenyl-oxacyclotridecane-2,4-dione is sourced from PubChem (CID 165017296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).