methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate

C25H34O5 — CID 58825369

IUPACmethyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
SMILESCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H]1C1CCC3(CCC(=O)O3)[C@@]1(C)C[C@H]2C
InChIInChI=1S/C25H34O5/c1-14-13-24(3)18(6-9-25(24)10-7-19(27)30-25)20-17(22(28)29-4)12-15-11-16(26)5-8-23(15,2)21(14)20/h11,14,17-18,20-21H,5-10,12-13H2,1-4H3/t14-,17-,18?,20+,21+,23+,24+,25?/m1/s1
InChIKeyKIWPMYBEDAKQMS-OCBXXSEPSA-N
MW414.54 g/mol
LogP4.24
Rot. Bonds1

About methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate

methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate (PubChem CID 58825369) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate.

Molecular Properties

Compound Namemethyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
PubChem CID58825369
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Namemethyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
SMILESCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H]1C1CCC3(CCC(=O)O3)[C@@]1(C)C[C@H]2C
InChIInChI=1S/C25H34O5/c1-14-13-24(3)18(6-9-25(24)10-7-19(27)30-25)20-17(22(28)29-4)12-15-11-16(26)5-8-23(15,2)21(14)20/h11,14,17-18,20-21H,5-10,12-13H2,1-4H3/t14-,17-,18?,20+,21+,23+,24+,25?/m1/s1
InChIKeyKIWPMYBEDAKQMS-OCBXXSEPSA-N
XLogP4.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate with MolForge

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Related Compounds

methyl 11-methoxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 20670200
methyl (7R,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 59086330
methyl (7S,8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 134990996
methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 58700854
methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 21133145
methyl (2S,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58606549
methyl (1R,2S,9R,10R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58595788
methyl (1R,2S,10R,11S,14R,15S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 134695348
deuterium monohydride;(7R,10R,13S)-7,10,11,13-tetramethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;(7R,10S,13S)-7,10,13-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 159234244
methyl N-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]carbamate
CID 90679212
methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate
CID 157162730
methyl (3S,7S,11R,17R)-3,11-dihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 148936137

Frequently Asked Questions

What is the IUPAC name of methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
The IUPAC name of methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate (CID 58825369) is methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate.
What is the SMILES notation for methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
The canonical SMILES for methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate is COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H]1C1CCC3(CCC(=O)O3)[C@@]1(C)C[C@H]2C.
What is the InChIKey of methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
The InChIKey is KIWPMYBEDAKQMS-OCBXXSEPSA-N. The full InChI is InChI=1S/C25H34O5/c1-14-13-24(3)18(6-9-25(24)10-7-19(27)30-25)20-17(22(28)29-4)12-15-11-16(26)5-8-23(15,2)21(14)20/h11,14,17-18,20-21H,5-10,12-13H2,1-4H3/t14-,17-,18?,20+,21+,23+,24+,25?/m1/s1.
What are the key properties of methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate has a molecular weight of 414.54 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate is sourced from PubChem (CID 58825369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).