(1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione

C27H39N3O4 — CID 171346881

IUPAC(1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione
SMILESC=C[C@@](C)(CCC=C(C)C)c1ccc2c3c1NC(=O)[C@@]3(O)C[C@@H](CO)NC(=O)[C@@H](C(C)C)N2C
InChIInChI=1S/C27H39N3O4/c1-8-26(6,13-9-10-16(2)3)19-11-12-20-21-22(19)29-25(33)27(21,34)14-18(15-31)28-24(32)23(17(4)5)30(20)7/h8,10-12,17-18,23,31,34H,1,9,13-15H2,2-7H3,(H,28,32)(H,29,33)/t18-,23+,26-,27+/m0/s1
InChIKeyAKAPGGFVVBCFAJ-MCQITGPESA-N
MW469.63 g/mol
LogP3.36
Rot. Bonds7

About (1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione

(1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione (PubChem CID 171346881) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is (1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione.

Molecular Properties

Compound Name(1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione
PubChem CID171346881
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Name(1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione
SMILESC=C[C@@](C)(CCC=C(C)C)c1ccc2c3c1NC(=O)[C@@]3(O)C[C@@H](CO)NC(=O)[C@@H](C(C)C)N2C
InChIInChI=1S/C27H39N3O4/c1-8-26(6,13-9-10-16(2)3)19-11-12-20-21-22(19)29-25(33)27(21,34)14-18(15-31)28-24(32)23(17(4)5)30(20)7/h8,10-12,17-18,23,31,34H,1,9,13-15H2,2-7H3,(H,28,32)(H,29,33)/t18-,23+,26-,27+/m0/s1
InChIKeyAKAPGGFVVBCFAJ-MCQITGPESA-N
XLogP3.36
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione?
The IUPAC name of (1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione (CID 171346881) is (1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione.
What is the SMILES notation for (1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione?
The canonical SMILES for (1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione is C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c1NC(=O)[C@@]3(O)C[C@@H](CO)NC(=O)[C@@H](C(C)C)N2C.
What is the InChIKey of (1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione?
The InChIKey is AKAPGGFVVBCFAJ-MCQITGPESA-N. The full InChI is InChI=1S/C27H39N3O4/c1-8-26(6,13-9-10-16(2)3)19-11-12-20-21-22(19)29-25(33)27(21,34)14-18(15-31)28-24(32)23(17(4)5)30(20)7/h8,10-12,17-18,23,31,34H,1,9,13-15H2,2-7H3,(H,28,32)(H,29,33)/t18-,23+,26-,27+/m0/s1.
What are the key properties of (1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione?
(1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione has a molecular weight of 469.63 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-1-hydroxy-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-4,6,8(15)-triene-2,11-dione is sourced from PubChem (CID 171346881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).