ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate

C30H44O7 — CID 91092290

IUPACethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESCCOC(=O)C1CC[C@@]2(C)C(C1)C(=O)C=C1[C@@H]3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)C(OC(C)=O)C[C@@H]12
InChIInChI=1S/C30H44O7/c1-7-36-28(34)19-12-13-29(4)23-16-26(37-18(3)31)30(5)21(17(2)8-11-27(33)35-6)9-10-22(30)20(23)15-25(32)24(29)14-19/h15,17,19,21-24,26H,7-14,16H2,1-6H3/t17-,19?,21-,22+,23+,24?,26?,29-,30-/m1/s1
InChIKeyOHELRONKZMFQHK-XCPWBNCLSA-N
MW516.68 g/mol
LogP5.05
Rot. Bonds7

About ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate

ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate (PubChem CID 91092290) has the molecular formula C30H44O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate.

Molecular Properties

Compound Nameethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate
PubChem CID91092290
Molecular FormulaC30H44O7
Molecular Weight516.68 g/mol
Exact Mass516.31
IUPAC Nameethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate
SMILESCCOC(=O)C1CC[C@@]2(C)C(C1)C(=O)C=C1[C@@H]3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)C(OC(C)=O)C[C@@H]12
InChIInChI=1S/C30H44O7/c1-7-36-28(34)19-12-13-29(4)23-16-26(37-18(3)31)30(5)21(17(2)8-11-27(33)35-6)9-10-22(30)20(23)15-25(32)24(29)14-19/h15,17,19,21-24,26H,7-14,16H2,1-6H3/t17-,19?,21-,22+,23+,24?,26?,29-,30-/m1/s1
InChIKeyOHELRONKZMFQHK-XCPWBNCLSA-N
XLogP5.05
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate?
The IUPAC name of ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate (CID 91092290) is ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate.
What is the SMILES notation for ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate?
The canonical SMILES for ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate is CCOC(=O)C1CC[C@@]2(C)C(C1)C(=O)C=C1[C@@H]3CC[C@H]([C@H](C)CCC(=O)OC)[C@@]3(C)C(OC(C)=O)C[C@@H]12.
What is the InChIKey of ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate?
The InChIKey is OHELRONKZMFQHK-XCPWBNCLSA-N. The full InChI is InChI=1S/C30H44O7/c1-7-36-28(34)19-12-13-29(4)23-16-26(37-18(3)31)30(5)21(17(2)8-11-27(33)35-6)9-10-22(30)20(23)15-25(32)24(29)14-19/h15,17,19,21-24,26H,7-14,16H2,1-6H3/t17-,19?,21-,22+,23+,24?,26?,29-,30-/m1/s1.
What are the key properties of ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate?
ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate has a molecular weight of 516.68 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9R,10R,13R,14S,17R)-12-acetyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxylate is sourced from PubChem (CID 91092290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).