2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid

C24H31NO9 — CID 139589660

IUPAC2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid
SMILESCC1O[C@H](CC(=O)O)C(O)C23OC12[C@@H](O)c1c(O)ccc([C@H]2CC[C@H](N(C)C)[C@@H](C)O2)c1C3=O
InChIInChI=1S/C24H31NO9/c1-10-13(25(3)4)6-8-15(32-10)12-5-7-14(26)19-18(12)21(30)24-20(29)16(9-17(27)28)33-11(2)23(24,34-24)22(19)31/h5,7,10-11,13,15-16,20,22,26,29,31H,6,8-9H2,1-4H3,(H,27,28)/t10-,11?,13+,15-,16-,20?,22+,23?,24?/m1/s1
InChIKeyIJWOGEDUGWKPMP-DQRUJKRHSA-N
MW477.51 g/mol
LogP0.92
Rot. Bonds4

About 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid

2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid (PubChem CID 139589660) has the molecular formula C24H31NO9 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid.

Molecular Properties

Compound Name2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid
PubChem CID139589660
Molecular FormulaC24H31NO9
Molecular Weight477.51 g/mol
Exact Mass477.20
IUPAC Name2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid
SMILESCC1O[C@H](CC(=O)O)C(O)C23OC12[C@@H](O)c1c(O)ccc([C@H]2CC[C@H](N(C)C)[C@@H](C)O2)c1C3=O
InChIInChI=1S/C24H31NO9/c1-10-13(25(3)4)6-8-15(32-10)12-5-7-14(26)19-18(12)21(30)24-20(29)16(9-17(27)28)33-11(2)23(24,34-24)22(19)31/h5,7,10-11,13,15-16,20,22,26,29,31H,6,8-9H2,1-4H3,(H,27,28)/t10-,11?,13+,15-,16-,20?,22+,23?,24?/m1/s1
InChIKeyIJWOGEDUGWKPMP-DQRUJKRHSA-N
XLogP0.92
TPSA149.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid?
The IUPAC name of 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid (CID 139589660) is 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid.
What is the SMILES notation for 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid?
The canonical SMILES for 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid is CC1O[C@H](CC(=O)O)C(O)C23OC12[C@@H](O)c1c(O)ccc([C@H]2CC[C@H](N(C)C)[C@@H](C)O2)c1C3=O.
What is the InChIKey of 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid?
The InChIKey is IJWOGEDUGWKPMP-DQRUJKRHSA-N. The full InChI is InChI=1S/C24H31NO9/c1-10-13(25(3)4)6-8-15(32-10)12-5-7-14(26)19-18(12)21(30)24-20(29)16(9-17(27)28)33-11(2)23(24,34-24)22(19)31/h5,7,10-11,13,15-16,20,22,26,29,31H,6,8-9H2,1-4H3,(H,27,28)/t10-,11?,13+,15-,16-,20?,22+,23?,24?/m1/s1.
What are the key properties of 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid?
2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid has a molecular weight of 477.51 g/mol, XLogP of 0.92, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-13-yl]acetic acid is sourced from PubChem (CID 139589660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).