methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate

C24H34O7 — CID 142866440

IUPACmethyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
SMILESCOC(=O)C1C2C(C(O)C[C@@]3(C)C2CC[C@@]32CCC(=O)O2)[C@@]2(C)CC[C@H](O)C=C2[C@@H]1O
InChIInChI=1S/C24H34O7/c1-22-7-4-12(25)10-14(22)20(28)18(21(29)30-3)17-13-5-8-24(9-6-16(27)31-24)23(13,2)11-15(26)19(17)22/h10,12-13,15,17-20,25-26,28H,4-9,11H2,1-3H3/t12-,13?,15?,17?,18?,19?,20-,22-,23-,24+/m0/s1
InChIKeyHXPWDARAVKBGRJ-OWLVPYTLSA-N
MW434.53 g/mol
LogP1.73
Rot. Bonds1

About methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate

methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate (PubChem CID 142866440) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
PubChem CID142866440
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Namemethyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
SMILESCOC(=O)C1C2C(C(O)C[C@@]3(C)C2CC[C@@]32CCC(=O)O2)[C@@]2(C)CC[C@H](O)C=C2[C@@H]1O
InChIInChI=1S/C24H34O7/c1-22-7-4-12(25)10-14(22)20(28)18(21(29)30-3)17-13-5-8-24(9-6-16(27)31-24)23(13,2)11-15(26)19(17)22/h10,12-13,15,17-20,25-26,28H,4-9,11H2,1-3H3/t12-,13?,15?,17?,18?,19?,20-,22-,23-,24+/m0/s1
InChIKeyHXPWDARAVKBGRJ-OWLVPYTLSA-N
XLogP1.73
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate with MolForge

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Related Compounds

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
methyl (3S,7S,8S,10R,13S,14S,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 157403122
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 (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 (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 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
11-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 21133122
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
(1'S,2R,2'R,3'R,7'R,9'R,10'S,11'R,16'R)-9',14'-dihydroxy-7',11'-dimethyl-5,18'-dioxospiro[oxolane-2,6'-pentacyclo[13.2.1.02,10.03,7.011,16]octadec-14-ene]-16'-carbonitrile
CID 135818237
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
[(7S,8S,11R,14S)-11-hydroxy-10,13-dimethyl-7-(5-methylfuran-2-yl)-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
CID 163745136

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
The IUPAC name of methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate (CID 142866440) is methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate.
What is the SMILES notation for methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
The canonical SMILES for methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate is COC(=O)C1C2C(C(O)C[C@@]3(C)C2CC[C@@]32CCC(=O)O2)[C@@]2(C)CC[C@H](O)C=C2[C@@H]1O.
What is the InChIKey of methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
The InChIKey is HXPWDARAVKBGRJ-OWLVPYTLSA-N. The full InChI is InChI=1S/C24H34O7/c1-22-7-4-12(25)10-14(22)20(28)18(21(29)30-3)17-13-5-8-24(9-6-16(27)31-24)23(13,2)11-15(26)19(17)22/h10,12-13,15,17-20,25-26,28H,4-9,11H2,1-3H3/t12-,13?,15?,17?,18?,19?,20-,22-,23-,24+/m0/s1.
What are the key properties of methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate has a molecular weight of 434.53 g/mol, XLogP of 1.73, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R,10R,11R,13S,17R)-3,6,11-trihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate is sourced from PubChem (CID 142866440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).