[17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate

C29H36O5 — CID 163070224

IUPAC[17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)OC1CC2C(C)(C)C(=O)C=C(C)C2(C)C2CCC3(C)C(=CC(=O)C3c3ccoc3)C12C
InChIInChI=1S/C29H36O5/c1-16-12-23(32)26(3,4)21-14-24(34-17(2)30)29(7)20(28(16,21)6)8-10-27(5)22(29)13-19(31)25(27)18-9-11-33-15-18/h9,11-13,15,20-21,24-25H,8,10,14H2,1-7H3
InChIKeyKNOGSODQMVSFAW-UHFFFAOYSA-N
MW464.60 g/mol
LogP5.81
Rot. Bonds2

About [17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate

[17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 163070224) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is [17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
PubChem CID163070224
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name[17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)OC1CC2C(C)(C)C(=O)C=C(C)C2(C)C2CCC3(C)C(=CC(=O)C3c3ccoc3)C12C
InChIInChI=1S/C29H36O5/c1-16-12-23(32)26(3,4)21-14-24(34-17(2)30)29(7)20(28(16,21)6)8-10-27(5)22(29)13-19(31)25(27)18-9-11-33-15-18/h9,11-13,15,20-21,24-25H,8,10,14H2,1-7H3
InChIKeyKNOGSODQMVSFAW-UHFFFAOYSA-N
XLogP5.81
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Related Compounds

[(1R,4bR,5R,6aS,8R,10S,10aS,10bR,12aR)-8,10-diacetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 51398107
[(1R,4bR,10aS,12aR)-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 59226785
[(1R,4bR,5R,6aR,8R,10aR,10bS,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 162848569
[(1S,4bS,5R,8S,10aR,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 73348206
[(1R,4bR,5R,6aR,8R,10aR,10bR,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 162848573
[(2R,10R,11R,16S,17S)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-6,14-dioxo-4,15-dioxapentacyclo[9.8.0.02,8.03,5.012,17]nonadec-12-en-10-yl] acetate
CID 59226789
[1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,10b,11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 90686010
[(1R,4bR,5R,6aR,8S,10aS,12aR)-1-(furan-3-yl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 66804652
[(1S,4bS,5R,8R,10S,10aR,12aR)-1-(furan-3-yl)-8,10-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 73354262
[(1R,4bR,5S,6aS,8R,10aS,10bS,12aR)-8-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,10b,11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 163051198
[(1S,4bS,5R,8R,10aR,12aS)-8-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,10b,11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 73357344
[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

Frequently Asked Questions

What is the IUPAC name of [17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate (CID 163070224) is [17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate is CC(=O)OC1CC2C(C)(C)C(=O)C=C(C)C2(C)C2CCC3(C)C(=CC(=O)C3c3ccoc3)C12C.
What is the InChIKey of [17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is KNOGSODQMVSFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O5/c1-16-12-23(32)26(3,4)21-14-24(34-17(2)30)29(7)20(28(16,21)6)8-10-27(5)22(29)13-19(31)25(27)18-9-11-33-15-18/h9,11-13,15,20-21,24-25H,8,10,14H2,1-7H3.
What are the key properties of [17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate?
[17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 464.60 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(furan-3-yl)-1,4,4,8,10,13-hexamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 163070224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).