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

C28H40O6 — CID 163066978

IUPACmethyl (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
SMILESCOC(=O)[C@@]12C(=O)C(C)C(=O)C1(C)C(C)=C[C@H]1C3(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C28H40O6/c1-15-14-19-25(6)12-11-20(34-17(3)29)24(4,5)18(25)10-13-26(19,7)28(23(32)33-9)22(31)16(2)21(30)27(15,28)8/h14,16,18-20H,10-13H2,1-9H3/t16?,18-,19+,20+,25?,26+,27?,28-/m1/s1
InChIKeyWEGJVZIRVIPNFO-ZBVQEABRSA-N
MW472.62 g/mol
LogP4.69
Rot. Bonds2

About 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

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 (PubChem CID 163066978) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID163066978
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]12C(=O)C(C)C(=O)C1(C)C(C)=C[C@H]1C3(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C28H40O6/c1-15-14-19-25(6)12-11-20(34-17(3)29)24(4,5)18(25)10-13-26(19,7)28(23(32)33-9)22(31)16(2)21(30)27(15,28)8/h14,16,18-20H,10-13H2,1-9H3/t16?,18-,19+,20+,25?,26+,27?,28-/m1/s1
InChIKeyWEGJVZIRVIPNFO-ZBVQEABRSA-N
XLogP4.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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,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 (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
[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-9-oxo-1,2,3,4a,5,6,6a,7,8,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 10696183
[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 (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,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 44602522
methyl (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-14-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-hexadecahydropicene-4a-carboxylate
CID 14287171
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
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
methyl (1S,4aR,6aS,6aS,6bR,8aR,10R,12aR,14bS)-10-acetyloxy-1-hydroxy-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 162864862

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12C(=O)C(C)C(=O)C1(C)C(C)=C[C@H]1C3(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C.
What is the InChIKey of 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?
The InChIKey is WEGJVZIRVIPNFO-ZBVQEABRSA-N. The full InChI is InChI=1S/C28H40O6/c1-15-14-19-25(6)12-11-20(34-17(3)29)24(4,5)18(25)10-13-26(19,7)28(23(32)33-9)22(31)16(2)21(30)27(15,28)8/h14,16,18-20H,10-13H2,1-9H3/t16?,18-,19+,20+,25?,26+,27?,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.62 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163066978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).