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

C26H34O7 — CID 134990996

IUPACmethyl (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
SMILESCOC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H]1[C@@H]1CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]2OC(C)=O
InChIInChI=1S/C26H34O7/c1-14(27)32-19-13-25(3)18(6-9-26(25)10-7-20(29)33-26)21-17(23(30)31-4)12-15-11-16(28)5-8-24(15,2)22(19)21/h11,17-19,21-22H,5-10,12-13H2,1-4H3/t17-,18-,19+,21-,22-,24-,25-,26+/m0/s1
InChIKeyUOOVMQLAGDMKAH-LTHALPBFSA-N
MW458.55 g/mol
LogP3.53
Rot. Bonds2

About 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

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 (PubChem CID 134990996) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID134990996
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H]1[C@@H]1CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]2OC(C)=O
InChIInChI=1S/C26H34O7/c1-14(27)32-19-13-25(3)18(6-9-26(25)10-7-20(29)33-26)21-17(23(30)31-4)12-15-11-16(28)5-8-24(15,2)22(19)21/h11,17-19,21-22H,5-10,12-13H2,1-4H3/t17-,18-,19+,21-,22-,24-,25-,26+/m0/s1
InChIKeyUOOVMQLAGDMKAH-LTHALPBFSA-N
XLogP3.53
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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 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)-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 (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
methyl (3S,7S,11R,17R)-11-acetyloxy-3-hydroxy-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 142894735
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 11-methoxy-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 91383914
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2[C@@H]1[C@@H]1CC[C@@]3(CCC(=O)O3)[C@@]1(C)C[C@H]2OC(C)=O.
What is the InChIKey of 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?
The InChIKey is UOOVMQLAGDMKAH-LTHALPBFSA-N. The full InChI is InChI=1S/C26H34O7/c1-14(27)32-19-13-25(3)18(6-9-26(25)10-7-20(29)33-26)21-17(23(30)31-4)12-15-11-16(28)5-8-24(15,2)22(19)21/h11,17-19,21-22H,5-10,12-13H2,1-4H3/t17-,18-,19+,21-,22-,24-,25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.55 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134990996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).