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

C27H32N2O4 — CID 71720709

IUPAC(1S,2S,13R,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
SMILESCC(C)=CCC12OC[C@@H]3[C@@H](CN4CCN(C)CC4)[C@@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O
InChIInChI=1S/C27H32N2O4/c1-17(2)8-9-26-25(31)19-14-21-24(30)18-6-4-5-7-23(18)33-27(21,26)22(16-32-26)20(19)15-29-12-10-28(3)11-13-29/h4-8,14,19-20,22H,9-13,15-16H2,1-3H3/t19-,20+,22-,26?,27-/m1/s1
InChIKeyWBLNREHQFBKQOH-ZWPKBPEYSA-N
MW448.56 g/mol
LogP2.74
Rot. Bonds4

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

(1S,2S,13R,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione (PubChem CID 71720709) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (1S,2S,13R,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-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,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
PubChem CID71720709
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(1S,2S,13R,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
SMILESCC(C)=CCC12OC[C@@H]3[C@@H](CN4CCN(C)CC4)[C@@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O
InChIInChI=1S/C27H32N2O4/c1-17(2)8-9-26-25(31)19-14-21-24(30)18-6-4-5-7-23(18)33-27(21,26)22(16-32-26)20(19)15-29-12-10-28(3)11-13-29/h4-8,14,19-20,22H,9-13,15-16H2,1-3H3/t19-,20+,22-,26?,27-/m1/s1
InChIKeyWBLNREHQFBKQOH-ZWPKBPEYSA-N
XLogP2.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,13R,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-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,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-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,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione (CID 71720709) is (1S,2S,13R,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-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,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-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,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione is CC(C)=CCC12OC[C@@H]3[C@@H](CN4CCN(C)CC4)[C@@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O.
What is the InChIKey of (1S,2S,13R,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
The InChIKey is WBLNREHQFBKQOH-ZWPKBPEYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-17(2)8-9-26-25(31)19-14-21-24(30)18-6-4-5-7-23(18)33-27(21,26)22(16-32-26)20(19)15-29-12-10-28(3)11-13-29/h4-8,14,19-20,22H,9-13,15-16H2,1-3H3/t19-,20+,22-,26?,27-/m1/s1.
What are the key properties of (1S,2S,13R,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione?
(1S,2S,13R,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-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 448.56 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,18R)-15-(3-methylbut-2-enyl)-18-[(4-methylpiperazin-1-yl)methyl]-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 71720709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).