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

C24H34O6 — CID 157403122

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C=C2C[C@@H](O)CC[C@]2(C)C2C(O)C[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21
InChIInChI=1S/C24H34O6/c1-22-7-4-14(25)10-13(22)11-15(21(28)29-3)19-16-5-8-24(9-6-18(27)30-24)23(16,2)12-17(26)20(19)22/h11,14-17,19-20,25-26H,4-10,12H2,1-3H3/t14-,15+,16-,17?,19-,20?,22-,23-,24+/m0/s1
InChIKeyPMZHTKPUBIRPPE-MXXWZSONSA-N
MW418.53 g/mol
LogP2.76
Rot. Bonds1

About 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

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 (PubChem CID 157403122) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID157403122
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C=C2C[C@@H](O)CC[C@]2(C)C2C(O)C[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21
InChIInChI=1S/C24H34O6/c1-22-7-4-14(25)10-13(22)11-15(21(28)29-3)19-16-5-8-24(9-6-18(27)30-24)23(16,2)12-17(26)20(19)22/h11,14-17,19-20,25-26H,4-10,12H2,1-3H3/t14-,15+,16-,17?,19-,20?,22-,23-,24+/m0/s1
InChIKeyPMZHTKPUBIRPPE-MXXWZSONSA-N
XLogP2.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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,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 (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
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 (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
[(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
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,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
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)-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 (2S,9R,10R,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,2'-oxolane]-9-carboxylate
CID 91216868

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C=C2C[C@@H](O)CC[C@]2(C)C2C(O)C[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is PMZHTKPUBIRPPE-MXXWZSONSA-N. The full InChI is InChI=1S/C24H34O6/c1-22-7-4-14(25)10-13(22)11-15(21(28)29-3)19-16-5-8-24(9-6-18(27)30-24)23(16,2)12-17(26)20(19)22/h11,14-17,19-20,25-26H,4-10,12H2,1-3H3/t14-,15+,16-,17?,19-,20?,22-,23-,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.53 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157403122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).