methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate

C23H30O6 — CID 58825370

IUPACmethyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate
SMILESCOC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H](C(=O)OC)[C@@H]3C2=CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C23H30O6/c1-22-9-7-14(29-21(26)28-4)11-13(22)12-15(20(25)27-3)19-16-5-6-18(24)23(16,2)10-8-17(19)22/h8,12,14-16,19H,5-7,9-11H2,1-4H3/t14-,15+,16-,19-,22-,23-/m0/s1
InChIKeyVPOYZFAHKKFXID-NTMZHYPMSA-N
MW402.49 g/mol
LogP3.99
Rot. Bonds2

About methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate

methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate (PubChem CID 58825370) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate.

Molecular Properties

Compound Namemethyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate
PubChem CID58825370
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Namemethyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate
SMILESCOC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H](C(=O)OC)[C@@H]3C2=CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C23H30O6/c1-22-9-7-14(29-21(26)28-4)11-13(22)12-15(20(25)27-3)19-16-5-6-18(24)23(16,2)10-8-17(19)22/h8,12,14-16,19H,5-7,9-11H2,1-4H3/t14-,15+,16-,19-,22-,23-/m0/s1
InChIKeyVPOYZFAHKKFXID-NTMZHYPMSA-N
XLogP3.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate with MolForge

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Related Compounds

methyl (3S,7R,8R,10S,13S,14S)-3-(2-hydroxyacetyl)oxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate
CID 71210953
ethane;[(10S)-7-methoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] methyl carbonate;methoxymethane
CID 142894723
[(3S,7R,10R,13S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-7-yl] methyl carbonate
CID 134866475
7,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779739
[(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 67171818
[(3S,8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11888126
[(8R,9R,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57162212
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 170987990
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
CID 72659093
CID 72659093
methyl (3aS,4R,5S,7aR)-7a-methyl-1-oxo-5-propan-2-yl-3,3a,4,5,6,7-hexahydro-2H-indene-4-carboxylate
CID 53348585

Frequently Asked Questions

What is the IUPAC name of methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate?
The IUPAC name of methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate (CID 58825370) is methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate.
What is the SMILES notation for methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate?
The canonical SMILES for methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate is COC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H](C(=O)OC)[C@@H]3C2=CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate?
The InChIKey is VPOYZFAHKKFXID-NTMZHYPMSA-N. The full InChI is InChI=1S/C23H30O6/c1-22-9-7-14(29-21(26)28-4)11-13(22)12-15(20(25)27-3)19-16-5-6-18(24)23(16,2)10-8-17(19)22/h8,12,14-16,19H,5-7,9-11H2,1-4H3/t14-,15+,16-,19-,22-,23-/m0/s1.
What are the key properties of methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate?
methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,7R,8R,10S,13S,14S)-3-methoxycarbonyloxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylate is sourced from PubChem (CID 58825370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).