(1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol

C28H44O4 — CID 171118639

IUPAC(1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]13CC[C@@]1(O)[C@@]4(C)CC[C@H](O)C[C@@]4(O)C=C[C@@]21OC3
InChIInChI=1S/C28H44O4/c1-18(2)19(3)6-7-20(4)22-8-9-23-25(22)12-15-28(31)24(5)11-10-21(29)16-26(24,30)13-14-27(23,28)32-17-25/h6-7,13-14,18-23,29-31H,8-12,15-17H2,1-5H3/b7-6+/t19-,20+,21-,22+,23+,24-,25-,26-,27+,28+/m0/s1
InChIKeyHNJRIGGSDAVDIK-ANIMJIRSSA-N
MW444.66 g/mol
LogP4.63
Rot. Bonds4

About (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol

(1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol (PubChem CID 171118639) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol.

Molecular Properties

Compound Name(1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol
PubChem CID171118639
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name(1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]13CC[C@@]1(O)[C@@]4(C)CC[C@H](O)C[C@@]4(O)C=C[C@@]21OC3
InChIInChI=1S/C28H44O4/c1-18(2)19(3)6-7-20(4)22-8-9-23-25(22)12-15-28(31)24(5)11-10-21(29)16-26(24,30)13-14-27(23,28)32-17-25/h6-7,13-14,18-23,29-31H,8-12,15-17H2,1-5H3/b7-6+/t19-,20+,21-,22+,23+,24-,25-,26-,27+,28+/m0/s1
InChIKeyHNJRIGGSDAVDIK-ANIMJIRSSA-N
XLogP4.63
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol?
The IUPAC name of (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol (CID 171118639) is (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol.
What is the SMILES notation for (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol?
The canonical SMILES for (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol is CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]13CC[C@@]1(O)[C@@]4(C)CC[C@H](O)C[C@@]4(O)C=C[C@@]21OC3.
What is the InChIKey of (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol?
The InChIKey is HNJRIGGSDAVDIK-ANIMJIRSSA-N. The full InChI is InChI=1S/C28H44O4/c1-18(2)19(3)6-7-20(4)22-8-9-23-25(22)12-15-28(31)24(5)11-10-21(29)16-26(24,30)13-14-27(23,28)32-17-25/h6-7,13-14,18-23,29-31H,8-12,15-17H2,1-5H3/b7-6+/t19-,20+,21-,22+,23+,24-,25-,26-,27+,28+/m0/s1.
What are the key properties of (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol?
(1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol has a molecular weight of 444.66 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,8S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methyl-19-oxapentacyclo[11.4.2.01,14.04,13.05,10]nonadec-11-ene-4,8,10-triol is sourced from PubChem (CID 171118639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).