6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid

C28H37NO10 — CID 44577814

IUPAC6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)CNC(=O)CCCCC(=O)O)[C@@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C28H37NO10/c1-14-15-8-9-16-26-13-38-28(37,23(36)21(26)25(2,3)11-10-17(26)30)27(16,22(14)35)24(15)39-20(34)12-29-18(31)6-4-5-7-19(32)33/h15-16,21,23-24,36-37H,1,4-13H2,2-3H3,(H,29,31)(H,32,33)/t15-,16+,21-,23+,24-,26-,27+,28-/m1/s1
InChIKeyJJSUQJJXMHRSNC-KPRCGXRCSA-N
MW547.60 g/mol
LogP0.90
Rot. Bonds8

About 6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid

6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid (PubChem CID 44577814) has the molecular formula C28H37NO10 and a molecular weight of 547.60 g/mol. Its IUPAC name is 6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid
PubChem CID44577814
Molecular FormulaC28H37NO10
Molecular Weight547.60 g/mol
Exact Mass547.24
IUPAC Name6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)CNC(=O)CCCCC(=O)O)[C@@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O
InChIInChI=1S/C28H37NO10/c1-14-15-8-9-16-26-13-38-28(37,23(36)21(26)25(2,3)11-10-17(26)30)27(16,22(14)35)24(15)39-20(34)12-29-18(31)6-4-5-7-19(32)33/h15-16,21,23-24,36-37H,1,4-13H2,2-3H3,(H,29,31)(H,32,33)/t15-,16+,21-,23+,24-,26-,27+,28-/m1/s1
InChIKeyJJSUQJJXMHRSNC-KPRCGXRCSA-N
XLogP0.90
TPSA176.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid (CID 44577814) is 6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid is C=C1C(=O)[C@]23[C@H](OC(=O)CNC(=O)CCCCC(=O)O)[C@@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O.
What is the InChIKey of 6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid?
The InChIKey is JJSUQJJXMHRSNC-KPRCGXRCSA-N. The full InChI is InChI=1S/C28H37NO10/c1-14-15-8-9-16-26-13-38-28(37,23(36)21(26)25(2,3)11-10-17(26)30)27(16,22(14)35)24(15)39-20(34)12-29-18(31)6-4-5-7-19(32)33/h15-16,21,23-24,36-37H,1,4-13H2,2-3H3,(H,29,31)(H,32,33)/t15-,16+,21-,23+,24-,26-,27+,28-/m1/s1.
What are the key properties of 6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid?
6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid has a molecular weight of 547.60 g/mol, XLogP of 0.90, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[(1S,2S,5R,8R,9S,10S,11R,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7,15-dioxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 44577814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).