[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate

C30H33NO7 — CID 155540775

IUPAC[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4nccc5ccccc45)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C30H33NO7/c1-15-17-8-9-19-28-14-37-30(36,24(34)22(28)27(2,3)12-10-20(28)32)29(19,23(15)33)25(17)38-26(35)21-18-7-5-4-6-16(18)11-13-31-21/h4-7,11,13,17,19-20,22,24-25,32,34,36H,1,8-10,12,14H2,2-3H3/t17-,19-,20-,22+,24-,25+,28+,29-,30+/m0/s1
InChIKeyHUWFELRXISLVPX-WZXBXGFTSA-N
MW519.59 g/mol
LogP2.79
Rot. Bonds2

About [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate

[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate (PubChem CID 155540775) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate.

Molecular Properties

Compound Name[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate
PubChem CID155540775
Molecular FormulaC30H33NO7
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Name[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)c4nccc5ccccc45)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C30H33NO7/c1-15-17-8-9-19-28-14-37-30(36,24(34)22(28)27(2,3)12-10-20(28)32)29(19,23(15)33)25(17)38-26(35)21-18-7-5-4-6-16(18)11-13-31-21/h4-7,11,13,17,19-20,22,24-25,32,34,36H,1,8-10,12,14H2,2-3H3/t17-,19-,20-,22+,24-,25+,28+,29-,30+/m0/s1
InChIKeyHUWFELRXISLVPX-WZXBXGFTSA-N
XLogP2.79
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate?
The IUPAC name of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate (CID 155540775) is [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate.
What is the SMILES notation for [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate?
The canonical SMILES for [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate is C=C1C(=O)[C@]23[C@H](OC(=O)c4nccc5ccccc45)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O.
What is the InChIKey of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate?
The InChIKey is HUWFELRXISLVPX-WZXBXGFTSA-N. The full InChI is InChI=1S/C30H33NO7/c1-15-17-8-9-19-28-14-37-30(36,24(34)22(28)27(2,3)12-10-20(28)32)29(19,23(15)33)25(17)38-26(35)21-18-7-5-4-6-16(18)11-13-31-21/h4-7,11,13,17,19-20,22,24-25,32,34,36H,1,8-10,12,14H2,2-3H3/t17-,19-,20-,22+,24-,25+,28+,29-,30+/m0/s1.
What are the key properties of [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate?
[(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate has a molecular weight of 519.59 g/mol, XLogP of 2.79, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] isoquinoline-1-carboxylate is sourced from PubChem (CID 155540775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).