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

C31H42O6 — CID 132555722

IUPAC[(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1C[C@H]2[C@](C)([C@@H]3CC[C@@H](c4ccoc4)[C@@]31C)[C@H](O)C(=O)C1C(C)(C)C(=O)C=C[C@@]12C
InChIInChI=1S/C31H42O6/c1-8-17(2)27(35)37-23-15-21-29(5)13-11-22(32)28(3,4)25(29)24(33)26(34)31(21,7)20-10-9-19(30(20,23)6)18-12-14-36-16-18/h11-14,16-17,19-21,23,25-26,34H,8-10,15H2,1-7H3/t17?,19-,20+,21+,23-,25?,26+,29+,30-,31-/m0/s1
InChIKeyAJHQTYXKYWEVMX-LHHSGDTRSA-N
MW510.67 g/mol
LogP5.49
Rot. Bonds4

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

[(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate (PubChem CID 132555722) has the molecular formula C31H42O6 and a molecular weight of 510.67 g/mol. Its IUPAC name is [(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate
PubChem CID132555722
Molecular FormulaC31H42O6
Molecular Weight510.67 g/mol
Exact Mass510.30
IUPAC Name[(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1C[C@H]2[C@](C)([C@@H]3CC[C@@H](c4ccoc4)[C@@]31C)[C@H](O)C(=O)C1C(C)(C)C(=O)C=C[C@@]12C
InChIInChI=1S/C31H42O6/c1-8-17(2)27(35)37-23-15-21-29(5)13-11-22(32)28(3,4)25(29)24(33)26(34)31(21,7)20-10-9-19(30(20,23)6)18-12-14-36-16-18/h11-14,16-17,19-21,23,25-26,34H,8-10,15H2,1-7H3/t17?,19-,20+,21+,23-,25?,26+,29+,30-,31-/m0/s1
InChIKeyAJHQTYXKYWEVMX-LHHSGDTRSA-N
XLogP5.49
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate
CID 177390970
[(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,5R,6S,8R,10S,11S,12R,14R,15S,16S,19R,20R,21S)-21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
CID 15967811
[(1S,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
CID 163007005
[(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
CID 5462417
methyl 1,7,11-triacetyloxy-17-(furan-3-yl)-3-hydroxy-4,8,10,13-tetramethyl-12-(2-methylbutanoyloxy)-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate
CID 85149906
[(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
CID 163060810
[(1S,4S,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15,16-tetramethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
CID 162998595
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-4,20,21-triacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
CID 163185099
[(1S,2R,5S,6S,8R,10R,11S,12R,14R,15R,16R,19R,20R,21S)-20-acetyloxy-6-(furan-3-yl)-12,19,21-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
CID 163185322
[6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
CID 162897368
[(1S,2R,4R,6S,7S,10R,11R,16R,18S)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
CID 101013599

Frequently Asked Questions

What is the IUPAC name of [(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate?
The IUPAC name of [(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate (CID 132555722) is [(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate.
What is the SMILES notation for [(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate?
The canonical SMILES for [(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@H]1C[C@H]2[C@](C)([C@@H]3CC[C@@H](c4ccoc4)[C@@]31C)[C@H](O)C(=O)C1C(C)(C)C(=O)C=C[C@@]12C.
What is the InChIKey of [(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate?
The InChIKey is AJHQTYXKYWEVMX-LHHSGDTRSA-N. The full InChI is InChI=1S/C31H42O6/c1-8-17(2)27(35)37-23-15-21-29(5)13-11-22(32)28(3,4)25(29)24(33)26(34)31(21,7)20-10-9-19(30(20,23)6)18-12-14-36-16-18/h11-14,16-17,19-21,23,25-26,34H,8-10,15H2,1-7H3/t17?,19-,20+,21+,23-,25?,26+,29+,30-,31-/m0/s1.
What are the key properties of [(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate?
[(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate has a molecular weight of 510.67 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R,9R,10R,12S,13S,14S,17S)-17-(furan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-3,6-dioxo-7,9,11,12,14,15,16,17-octahydro-5H-cyclopenta[a]phenanthren-12-yl] 2-methylbutanoate is sourced from PubChem (CID 132555722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).