methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate

C31H40O6 — CID 102047073

IUPACmethyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CC5(CC[C@]4(C)[C@H]3CC(=O)[C@]12C)Oc1ccccc1O5
InChIInChI=1S/C31H40O6/c1-18(9-12-27(34)35-4)20-10-11-21-28-22(16-26(33)30(20,21)3)29(2)13-14-31(17-19(29)15-23(28)32)36-24-7-5-6-8-25(24)37-31/h5-8,18-22,28H,9-17H2,1-4H3/t18-,19+,20-,21+,22+,28+,29+,30-/m1/s1
InChIKeyKEMXARJSVILKQF-FLXFGKPOSA-N
MW508.66 g/mol
LogP5.76
Rot. Bonds4

About methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate

methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate (PubChem CID 102047073) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate
PubChem CID102047073
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Namemethyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CC5(CC[C@]4(C)[C@H]3CC(=O)[C@]12C)Oc1ccccc1O5
InChIInChI=1S/C31H40O6/c1-18(9-12-27(34)35-4)20-10-11-21-28-22(16-26(33)30(20,21)3)29(2)13-14-31(17-19(29)15-23(28)32)36-24-7-5-6-8-25(24)37-31/h5-8,18-22,28H,9-17H2,1-4H3/t18-,19+,20-,21+,22+,28+,29+,30-/m1/s1
InChIKeyKEMXARJSVILKQF-FLXFGKPOSA-N
XLogP5.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 45044705
methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate
CID 53359929
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-ethoxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 101008785
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 94858196
methyl (4S)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573106
(1,3-dioxoisoindol-2-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 153315409
methyl 4-(10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 77271373
CID 131888045
CID 131888045
methyl (4R)-4-(3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 144967382
methyl 4-(10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 535378
methyl 4-[(3R,5S,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 138656276
methyl (4R)-4-[(3R,5S,10S,13R)-3,10,13-trimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59799027

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate (CID 102047073) is methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4CC5(CC[C@]4(C)[C@H]3CC(=O)[C@]12C)Oc1ccccc1O5.
What is the InChIKey of methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate?
The InChIKey is KEMXARJSVILKQF-FLXFGKPOSA-N. The full InChI is InChI=1S/C31H40O6/c1-18(9-12-27(34)35-4)20-10-11-21-28-22(16-26(33)30(20,21)3)29(2)13-14-31(17-19(29)15-23(28)32)36-24-7-5-6-8-25(24)37-31/h5-8,18-22,28H,9-17H2,1-4H3/t18-,19+,20-,21+,22+,28+,29+,30-/m1/s1.
What are the key properties of methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate?
methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate has a molecular weight of 508.66 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7,12-dioxospiro[1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-benzodioxole]-17-yl]pentanoate is sourced from PubChem (CID 102047073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).