(1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one

C24H28O5 — CID 177431225

IUPAC(1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one
SMILESC[C@]12C3=CC[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]1[C@@]1(C)C(=O)C=C[C@@]3(O)O[C@@H]2[C@H](O)[C@H]13
InChIInChI=1S/C24H28O5/c1-21-9-6-16-22(2,15(21)5-4-14(21)13-8-11-28-12-13)20-18(26)19-23(16,3)17(25)7-10-24(19,27)29-20/h5,7-8,10-12,14,16,18-20,26-27H,4,6,9H2,1-3H3/t14-,16-,18+,19+,20+,21-,22-,23-,24+/m0/s1
InChIKeyLOEQMIOAFHHNBJ-RBKXBEFISA-N
MW396.48 g/mol
LogP3.34
Rot. Bonds1

About (1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one

(1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one (PubChem CID 177431225) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is (1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one.

Molecular Properties

Compound Name(1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one
PubChem CID177431225
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name(1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one
SMILESC[C@]12C3=CC[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]1[C@@]1(C)C(=O)C=C[C@@]3(O)O[C@@H]2[C@H](O)[C@H]13
InChIInChI=1S/C24H28O5/c1-21-9-6-16-22(2,15(21)5-4-14(21)13-8-11-28-12-13)20-18(26)19-23(16,3)17(25)7-10-24(19,27)29-20/h5,7-8,10-12,14,16,18-20,26-27H,4,6,9H2,1-3H3/t14-,16-,18+,19+,20+,21-,22-,23-,24+/m0/s1
InChIKeyLOEQMIOAFHHNBJ-RBKXBEFISA-N
XLogP3.34
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one with MolForge

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Related Compounds

(5S,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162852054
[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate
CID 71567279
(5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
CID 71421379
(5R,8R,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
CID 10916190
6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,11,16-trien-18-one
CID 78114870
[(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 162880289
6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,12(19),16-triene-11,18-dione
CID 163039061
[1-acetyloxy-17-(furan-3-yl)-3-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 14781516
[11-acetyloxy-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 162952807
(1R,2S,5S,6S,8S,10S,11S,12S,13R,16R,20S)-6-(furan-3-yl)-12-hydroxy-1,5,11,16-tetramethyl-9,14-dioxahexacyclo[11.6.1.02,11.05,10.08,10.016,20]icos-17-en-19-one
CID 132516272
methyl 2-[3-(furan-3-yl)-3a,5b,7,7,10a-pentamethyl-8-oxo-2,3,4,5,5a,6-hexahydroindeno[4,5-b][1]benzofuran-6-yl]acetate
CID 163031015
(1R,2R,5S,6R,10S,13S,16R)-6-(furan-3-yl)-5,10,14,14-tetramethyl-15,19-dioxapentacyclo[11.7.0.01,16.02,10.05,9]icos-8-ene-11,18-dione
CID 162976564

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one?
The IUPAC name of (1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one (CID 177431225) is (1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one.
What is the SMILES notation for (1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one?
The canonical SMILES for (1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one is C[C@]12C3=CC[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]1[C@@]1(C)C(=O)C=C[C@@]3(O)O[C@@H]2[C@H](O)[C@H]13.
What is the InChIKey of (1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one?
The InChIKey is LOEQMIOAFHHNBJ-RBKXBEFISA-N. The full InChI is InChI=1S/C24H28O5/c1-21-9-6-16-22(2,15(21)5-4-14(21)13-8-11-28-12-13)20-18(26)19-23(16,3)17(25)7-10-24(19,27)29-20/h5,7-8,10-12,14,16,18-20,26-27H,4,6,9H2,1-3H3/t14-,16-,18+,19+,20+,21-,22-,23-,24+/m0/s1.
What are the key properties of (1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one?
(1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one has a molecular weight of 396.48 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,10S,11R,15R,16S,17R)-6-(furan-3-yl)-15,17-dihydroxy-2,7,11-trimethyl-18-oxapentacyclo[13.2.1.02,10.03,7.011,16]octadeca-3,13-dien-12-one is sourced from PubChem (CID 177431225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).