[(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate

C30H38O8 — CID 101093810

IUPAC[(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C=C([C@@H]2CC(=O)[C@H]3[C@@]2(C)CC[C@H]2[C@@]3(C)[C@H](OC(C)=O)CC3C(C)(C)C(=O)C=C[C@@]32C)C(=O)O1
InChIInChI=1S/C30H38O8/c1-15(31)36-23-14-21-27(3,4)22(34)9-11-29(21,6)20-8-10-28(5)18(13-19(33)25(28)30(20,23)7)17-12-24(37-16(2)32)38-26(17)35/h9,11-12,18,20-21,23-25H,8,10,13-14H2,1-7H3/t18-,20+,21?,23+,24+,25-,28-,29+,30-/m0/s1
InChIKeyHLKSXGBXGATXBS-BCBMYJPYSA-N
MW526.63 g/mol
LogP4.11
Rot. Bonds3

About [(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate

[(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 101093810) has the molecular formula C30H38O8 and a molecular weight of 526.63 g/mol. Its IUPAC name is [(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
PubChem CID101093810
Molecular FormulaC30H38O8
Molecular Weight526.63 g/mol
Exact Mass526.26
IUPAC Name[(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C=C([C@@H]2CC(=O)[C@H]3[C@@]2(C)CC[C@H]2[C@@]3(C)[C@H](OC(C)=O)CC3C(C)(C)C(=O)C=C[C@@]32C)C(=O)O1
InChIInChI=1S/C30H38O8/c1-15(31)36-23-14-21-27(3,4)22(34)9-11-29(21,6)20-8-10-28(5)18(13-19(33)25(28)30(20,23)7)17-12-24(37-16(2)32)38-26(17)35/h9,11-12,18,20-21,23-25H,8,10,13-14H2,1-7H3/t18-,20+,21?,23+,24+,25-,28-,29+,30-/m0/s1
InChIKeyHLKSXGBXGATXBS-BCBMYJPYSA-N
XLogP4.11
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Related Compounds

[(5R,7R,8R,9R,10R,13S,14R,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
CID 131875206
[(1S,2R,4S,7R,8S,12R,19R)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 162911111
[9-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 162855006
[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 12004512
[(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 44593527
[17-(5-hydroxyoxolan-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 163003553
[(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 132849450
(2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 163032189
[(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-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 46237231
[(5R,7R,8R,9R,10R,13S,17S)-17-[(2S)-5-hydroxyhexan-2-yl]-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate
CID 102316535
[(1S,5aR,5bS,7aR,11aS,11bR,13S,13aR,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
CID 162983284
[(6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-(2-methoxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-methylbut-2-enoate
CID 10840125

Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate (CID 101093810) is [(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@H]1C=C([C@@H]2CC(=O)[C@H]3[C@@]2(C)CC[C@H]2[C@@]3(C)[C@H](OC(C)=O)CC3C(C)(C)C(=O)C=C[C@@]32C)C(=O)O1.
What is the InChIKey of [(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is HLKSXGBXGATXBS-BCBMYJPYSA-N. The full InChI is InChI=1S/C30H38O8/c1-15(31)36-23-14-21-27(3,4)22(34)9-11-29(21,6)20-8-10-28(5)18(13-19(33)25(28)30(20,23)7)17-12-24(37-16(2)32)38-26(17)35/h9,11-12,18,20-21,23-25H,8,10,13-14H2,1-7H3/t18-,20+,21?,23+,24+,25-,28-,29+,30-/m0/s1.
What are the key properties of [(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate?
[(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 526.63 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9R,10R,13S,14S,17R)-17-[(2R)-2-acetyloxy-5-oxo-2H-furan-4-yl]-4,4,8,10,13-pentamethyl-3,15-dioxo-6,7,9,11,12,14,16,17-octahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 101093810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).