methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate

C28H40O7 — CID 124910047

IUPACmethyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
SMILESCOC(=O)[C@]12C(=O)[C@@](C)(O)C(=O)[C@]1(C)C(C)=C[C@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C28H40O7/c1-15-14-18-24(5)12-11-19(35-16(2)29)23(3,4)17(24)10-13-25(18,6)28(22(32)34-9)21(31)27(8,33)20(30)26(15,28)7/h14,17-19,33H,10-13H2,1-9H3/t17-,18-,19-,24-,25-,26-,27-,28-/m0/s1
InChIKeyYQWMVPHLXAVIRH-YJPDVFLKSA-N
MW488.62 g/mol
LogP3.81
Rot. Bonds2

About methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate

methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate (PubChem CID 124910047) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
PubChem CID124910047
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Namemethyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
SMILESCOC(=O)[C@]12C(=O)[C@@](C)(O)C(=O)[C@]1(C)C(C)=C[C@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C
InChIInChI=1S/C28H40O7/c1-15-14-18-24(5)12-11-19(35-16(2)29)23(3,4)17(24)10-13-25(18,6)28(22(32)34-9)21(31)27(8,33)20(30)26(15,28)7/h14,17-19,33H,10-13H2,1-9H3/t17-,18-,19-,24-,25-,26-,27-,28-/m0/s1
InChIKeyYQWMVPHLXAVIRH-YJPDVFLKSA-N
XLogP3.81
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate with MolForge

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Related Compounds

methyl (3S,5S,8S,9S,10R,13R,14R,16R)-3-acetyloxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 38360344
methyl (3S,5S,8S,9S,14R)-3-acetyloxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 163066978
methyl (1S,2S,5S,7R,9S,10R,12R,13S,15R)-15-acetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
CID 38348372
methyl (1S,2S,5R,7R,9R,10S,13R,15R)-7-hydroxy-4,5,7,10,14,14-hexamethyl-6,8,17-trioxo-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-3-ene-9-carboxylate
CID 46834284
methyl (3S,5S,8S,9R,10S,13R,14R)-3-acetyloxy-10-(hydroxymethyl)-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
CID 15297586
methyl (4aS,6aR,6aR,6bR,8aR,10S,12aS,14aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,14a,14b-tetradecahydropicene-4a-carboxylate
CID 97305161
[15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162901243
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
CID 70603389
methyl (1R,2S,5R,9R,10S,12S,15S)-8,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate
CID 101252251
[4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75579412
methyl (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 91266281
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 11124097

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate?
The IUPAC name of methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate (CID 124910047) is methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate.
What is the SMILES notation for methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate?
The canonical SMILES for methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate is COC(=O)[C@]12C(=O)[C@@](C)(O)C(=O)[C@]1(C)C(C)=C[C@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]12C.
What is the InChIKey of methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate?
The InChIKey is YQWMVPHLXAVIRH-YJPDVFLKSA-N. The full InChI is InChI=1S/C28H40O7/c1-15-14-18-24(5)12-11-19(35-16(2)29)23(3,4)17(24)10-13-25(18,6)28(22(32)34-9)21(31)27(8,33)20(30)26(15,28)7/h14,17-19,33H,10-13H2,1-9H3/t17-,18-,19-,24-,25-,26-,27-,28-/m0/s1.
What are the key properties of methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate?
methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate has a molecular weight of 488.62 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R,8S,9S,10S,13R,14S,16S)-3-acetyloxy-16-hydroxy-4,4,8,10,12,13,16-heptamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate is sourced from PubChem (CID 124910047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).