(1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

C28H35NO5 — CID 71545376

IUPAC(1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
SMILESCCCN(CCC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cccc4O[C@]123
InChIInChI=1S/C28H35NO5/c1-5-12-29(13-6-2)15-19-18-14-20-25(31)24-22(30)8-7-9-23(24)34-28(20)21(19)16-33-27(28,26(18)32)11-10-17(3)4/h7-10,14,18-19,21,30H,5-6,11-13,15-16H2,1-4H3/t18-,19+,21-,27+,28-/m1/s1
InChIKeyAMGYCBYZALRBOK-JDKZARCISA-N
MW465.59 g/mol
LogP4.32
Rot. Bonds8

About (1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione

(1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione (PubChem CID 71545376) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione.

Molecular Properties

Compound Name(1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
PubChem CID71545376
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name(1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
SMILESCCCN(CCC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cccc4O[C@]123
InChIInChI=1S/C28H35NO5/c1-5-12-29(13-6-2)15-19-18-14-20-25(31)24-22(30)8-7-9-23(24)34-28(20)21(19)16-33-27(28,26(18)32)11-10-17(3)4/h7-10,14,18-19,21,30H,5-6,11-13,15-16H2,1-4H3/t18-,19+,21-,27+,28-/m1/s1
InChIKeyAMGYCBYZALRBOK-JDKZARCISA-N
XLogP4.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
The IUPAC name of (1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione (CID 71545376) is (1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione.
What is the SMILES notation for (1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
The canonical SMILES for (1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione is CCCN(CCC)C[C@@H]1[C@H]2CO[C@@]3(CC=C(C)C)C(=O)[C@@H]1C=C1C(=O)c4c(O)cccc4O[C@]123.
What is the InChIKey of (1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
The InChIKey is AMGYCBYZALRBOK-JDKZARCISA-N. The full InChI is InChI=1S/C28H35NO5/c1-5-12-29(13-6-2)15-19-18-14-20-25(31)24-22(30)8-7-9-23(24)34-28(20)21(19)16-33-27(28,26(18)32)11-10-17(3)4/h7-10,14,18-19,21,30H,5-6,11-13,15-16H2,1-4H3/t18-,19+,21-,27+,28-/m1/s1.
What are the key properties of (1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
(1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione has a molecular weight of 465.59 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,15R,18R)-18-[(dipropylamino)methyl]-8-hydroxy-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione is sourced from PubChem (CID 71545376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).