(3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione

C28H39NO8 — CID 6636501

IUPAC(3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione
SMILESCO[C@@H]1COC(=O)CC=C[C@@H](C)[C@H](OC)COC(=O)[C@H](COCc2ccccc2)NC(=O)CC=C[C@H]1C
InChIInChI=1S/C28H39NO8/c1-20-10-8-14-26(30)29-23(17-35-16-22-12-6-5-7-13-22)28(32)37-19-25(34-4)21(2)11-9-15-27(31)36-18-24(20)33-3/h5-13,20-21,23-25H,14-19H2,1-4H3,(H,29,30)/t20-,21-,23+,24-,25-/m1/s1
InChIKeyDWUDGWBPRCGTDK-SPCXXQJASA-N
MW517.62 g/mol
LogP2.98
Rot. Bonds6

About (3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione

(3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione (PubChem CID 6636501) has the molecular formula C28H39NO8 and a molecular weight of 517.62 g/mol. Its IUPAC name is (3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione.

Molecular Properties

Compound Name(3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione
PubChem CID6636501
Molecular FormulaC28H39NO8
Molecular Weight517.62 g/mol
Exact Mass517.27
IUPAC Name(3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione
SMILESCO[C@@H]1COC(=O)CC=C[C@@H](C)[C@H](OC)COC(=O)[C@H](COCc2ccccc2)NC(=O)CC=C[C@H]1C
InChIInChI=1S/C28H39NO8/c1-20-10-8-14-26(30)29-23(17-35-16-22-12-6-5-7-13-22)28(32)37-19-25(34-4)21(2)11-9-15-27(31)36-18-24(20)33-3/h5-13,20-21,23-25H,14-19H2,1-4H3,(H,29,30)/t20-,21-,23+,24-,25-/m1/s1
InChIKeyDWUDGWBPRCGTDK-SPCXXQJASA-N
XLogP2.98
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione with MolForge

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Related Compounds

(3S,7Z,9R,10S,15Z,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione
CID 16758254
(3R,7Z,9R,10R,14S)-10-methoxy-9,14-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclopentadec-7-ene-2,5,13-trione
CID 16758289
(3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone
CID 126480079
(3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione
CID 6636483
3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
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(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
CID 59819056
(4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 11254785
(3S,7E,9R,13S,17E,19R)-9,19-dimethyl-3,13-bis(2-methylsulfanylethyl)-1,11-dioxa-4,14-diazacycloicosa-7,17-diene-2,5,12,15-tetrone
CID 6419651
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Frequently Asked Questions

What is the IUPAC name of (3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione?
The IUPAC name of (3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione (CID 6636501) is (3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione.
What is the SMILES notation for (3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione?
The canonical SMILES for (3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione is CO[C@@H]1COC(=O)CC=C[C@@H](C)[C@H](OC)COC(=O)[C@H](COCc2ccccc2)NC(=O)CC=C[C@H]1C.
What is the InChIKey of (3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione?
The InChIKey is DWUDGWBPRCGTDK-SPCXXQJASA-N. The full InChI is InChI=1S/C28H39NO8/c1-20-10-8-14-26(30)29-23(17-35-16-22-12-6-5-7-13-22)28(32)37-19-25(34-4)21(2)11-9-15-27(31)36-18-24(20)33-3/h5-13,20-21,23-25H,14-19H2,1-4H3,(H,29,30)/t20-,21-,23+,24-,25-/m1/s1.
What are the key properties of (3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione?
(3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione has a molecular weight of 517.62 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9R,10S,17R,18S)-10,18-dimethoxy-9,17-dimethyl-3-(phenylmethoxymethyl)-1,12-dioxa-4-azacyclononadeca-7,15-diene-2,5,13-trione is sourced from PubChem (CID 6636501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).