(3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione

C21H33NO6S — CID 6636483

IUPAC(3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione
SMILESCO[C@H]1COC(=O)CC=C[C@@H](C)COC(=O)[C@H](CCSC)NC(=O)CC=C[C@@H]1C
InChIInChI=1S/C21H33NO6S/c1-15-7-5-10-20(24)27-14-18(26-3)16(2)8-6-9-19(23)22-17(11-12-29-4)21(25)28-13-15/h5-8,15-18H,9-14H2,1-4H3,(H,22,23)/t15-,16+,17+,18+/m1/s1
InChIKeyRFULMJQZKAYMPR-OWSLCNJRSA-N
MW427.56 g/mol
LogP2.50
Rot. Bonds4

About (3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione

(3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione (PubChem CID 6636483) has the molecular formula C21H33NO6S and a molecular weight of 427.56 g/mol. Its IUPAC name is (3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione.

Molecular Properties

Compound Name(3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione
PubChem CID6636483
Molecular FormulaC21H33NO6S
Molecular Weight427.56 g/mol
Exact Mass427.20
IUPAC Name(3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione
SMILESCO[C@H]1COC(=O)CC=C[C@@H](C)COC(=O)[C@H](CCSC)NC(=O)CC=C[C@@H]1C
InChIInChI=1S/C21H33NO6S/c1-15-7-5-10-20(24)27-14-18(26-3)16(2)8-6-9-19(23)22-17(11-12-29-4)21(25)28-13-15/h5-8,15-18H,9-14H2,1-4H3,(H,22,23)/t15-,16+,17+,18+/m1/s1
InChIKeyRFULMJQZKAYMPR-OWSLCNJRSA-N
XLogP2.50
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione?
The IUPAC name of (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) is (3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione.
What is the SMILES notation for (3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione?
The canonical SMILES for (3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione is CO[C@H]1COC(=O)CC=C[C@@H](C)COC(=O)[C@H](CCSC)NC(=O)CC=C[C@@H]1C.
What is the InChIKey of (3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione?
The InChIKey is RFULMJQZKAYMPR-OWSLCNJRSA-N. The full InChI is InChI=1S/C21H33NO6S/c1-15-7-5-10-20(24)27-14-18(26-3)16(2)8-6-9-19(23)22-17(11-12-29-4)21(25)28-13-15/h5-8,15-18H,9-14H2,1-4H3,(H,22,23)/t15-,16+,17+,18+/m1/s1.
What are the key properties of (3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione?
(3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione has a molecular weight of 427.56 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10R,17R)-10-methoxy-9,17-dimethyl-3-(2-methylsulfanylethyl)-1,12-dioxa-4-azacyclooctadeca-7,15-diene-2,5,13-trione is sourced from PubChem (CID 6636483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).