trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate

C48H60O16 — CID 139055882

IUPACtrimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@@]2(C)[C@@H](C=C[C@H]3[C@@H]4CCC(=O)[C@@]4(C(=O)OC)CC(=O)[C@@H]32)C1.COC(=O)C1(C(=O)OC)CC[C@]2(C)[C@H](C=C[C@@H]3[C@H]4CCC(=O)[C@]4(C(=O)OC)CC(=O)[C@H]32)C1
InChIInChI=1S/2C24H30O8/c2*1-22-9-10-23(19(27)30-2,20(28)31-3)11-13(22)5-6-14-15-7-8-17(26)24(15,21(29)32-4)12-16(25)18(14)22/h2*5-6,13-15,18H,7-12H2,1-4H3/t2*13-,14-,15-,18+,22-,24+/m10/s1
InChIKeyDXVJAKWVDTYDBR-CSSUVXSGSA-N
MW892.99 g/mol
LogP4.08
Rot. Bonds6

About trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate

trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate (PubChem CID 139055882) has the molecular formula C48H60O16 and a molecular weight of 892.99 g/mol. Its IUPAC name is trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate
PubChem CID139055882
Molecular FormulaC48H60O16
Molecular Weight892.99 g/mol
Exact Mass892.39
IUPAC Nametrimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@@]2(C)[C@@H](C=C[C@H]3[C@@H]4CCC(=O)[C@@]4(C(=O)OC)CC(=O)[C@@H]32)C1.COC(=O)C1(C(=O)OC)CC[C@]2(C)[C@H](C=C[C@@H]3[C@H]4CCC(=O)[C@]4(C(=O)OC)CC(=O)[C@H]32)C1
InChIInChI=1S/2C24H30O8/c2*1-22-9-10-23(19(27)30-2,20(28)31-3)11-13(22)5-6-14-15-7-8-17(26)24(15,21(29)32-4)12-16(25)18(14)22/h2*5-6,13-15,18H,7-12H2,1-4H3/t2*13-,14-,15-,18+,22-,24+/m10/s1
InChIKeyDXVJAKWVDTYDBR-CSSUVXSGSA-N
XLogP4.08
TPSA226.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.99
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate?
The IUPAC name of trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate (CID 139055882) is trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate.
What is the SMILES notation for trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate?
The canonical SMILES for trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate is COC(=O)C1(C(=O)OC)CC[C@@]2(C)[C@@H](C=C[C@H]3[C@@H]4CCC(=O)[C@@]4(C(=O)OC)CC(=O)[C@@H]32)C1.COC(=O)C1(C(=O)OC)CC[C@]2(C)[C@H](C=C[C@@H]3[C@H]4CCC(=O)[C@]4(C(=O)OC)CC(=O)[C@H]32)C1.
What is the InChIKey of trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate?
The InChIKey is DXVJAKWVDTYDBR-CSSUVXSGSA-N. The full InChI is InChI=1S/2C24H30O8/c2*1-22-9-10-23(19(27)30-2,20(28)31-3)11-13(22)5-6-14-15-7-8-17(26)24(15,21(29)32-4)12-16(25)18(14)22/h2*5-6,13-15,18H,7-12H2,1-4H3/t2*13-,14-,15-,18+,22-,24+/m10/s1.
What are the key properties of trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate?
trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate has a molecular weight of 892.99 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (5S,8R,9R,10R,13S,14R)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate;trimethyl (5R,8S,9S,10S,13R,14S)-10-methyl-11,17-dioxo-1,2,4,5,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,3,13-tricarboxylate is sourced from PubChem (CID 139055882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).