(8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid

C45H58O12 — CID 90796805

IUPAC(8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
SMILESCCC(=O)OC(O)(C(=O)C1C(C(=O)O)C(=O)C=C2CC[C@@H]3[C@@H](C(O)C[C@]4(C)C(O)CC[C@@H]34)[C@]21C)C1=C(C(=O)O)C(=O)C=C2CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@]21C
InChIInChI=1S/C45H58O12/c1-6-32(50)57-45(56,37-34(40(54)55)29(47)18-21-9-11-23-25-8-7-16-41(25,2)17-15-27(23)43(21,37)4)38(51)36-33(39(52)53)28(46)19-22-10-12-24-26-13-14-31(49)42(26,3)20-30(48)35(24)44(22,36)5/h18-19,23-27,30-31,33,35-36,48-49,56H,6-17,20H2,1-5H3,(H,52,53)(H,54,55)/t23-,24-,25-,26-,27+,30?,31?,33?,35-,36?,41-,42-,43-,44-,45?/m0/s1
InChIKeyQTBFLFGGXFEEFS-JVKXNCEJSA-N
MW790.95 g/mol
LogP5.12
Rot. Bonds7

About (8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid

(8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid (PubChem CID 90796805) has the molecular formula C45H58O12 and a molecular weight of 790.95 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
PubChem CID90796805
Molecular FormulaC45H58O12
Molecular Weight790.95 g/mol
Exact Mass790.39
IUPAC Name(8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
SMILESCCC(=O)OC(O)(C(=O)C1C(C(=O)O)C(=O)C=C2CC[C@@H]3[C@@H](C(O)C[C@]4(C)C(O)CC[C@@H]34)[C@]21C)C1=C(C(=O)O)C(=O)C=C2CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@]21C
InChIInChI=1S/C45H58O12/c1-6-32(50)57-45(56,37-34(40(54)55)29(47)18-21-9-11-23-25-8-7-16-41(25,2)17-15-27(23)43(21,37)4)38(51)36-33(39(52)53)28(46)19-22-10-12-24-26-13-14-31(49)42(26,3)20-30(48)35(24)44(22,36)5/h18-19,23-27,30-31,33,35-36,48-49,56H,6-17,20H2,1-5H3,(H,52,53)(H,54,55)/t23-,24-,25-,26-,27+,30?,31?,33?,35-,36?,41-,42-,43-,44-,45?/m0/s1
InChIKeyQTBFLFGGXFEEFS-JVKXNCEJSA-N
XLogP5.12
TPSA212.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.95
LogP ≤ 55.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid with MolForge

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Related Compounds

(8S,9R,10R,13S,14S)-11-hydroxy-1-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 56975073
(8S,9R,10R,13S,14S)-1-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 123691454
(8S,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 57023741
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 91519810
3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]propanoic acid
CID 91570861
ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate
CID 91606889
[(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154731873
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
CID 57025590
(1R,8S,10R,13S,17S)-1,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70987820
[(8S,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 22810584
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
11-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]undecanoic acid
CID 67958659

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid?
The IUPAC name of (8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid (CID 90796805) is (8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid.
What is the SMILES notation for (8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid?
The canonical SMILES for (8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid is CCC(=O)OC(O)(C(=O)C1C(C(=O)O)C(=O)C=C2CC[C@@H]3[C@@H](C(O)C[C@]4(C)C(O)CC[C@@H]34)[C@]21C)C1=C(C(=O)O)C(=O)C=C2CC[C@@H]3[C@@H](CC[C@]4(C)CCC[C@@H]34)[C@]21C.
What is the InChIKey of (8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid?
The InChIKey is QTBFLFGGXFEEFS-JVKXNCEJSA-N. The full InChI is InChI=1S/C45H58O12/c1-6-32(50)57-45(56,37-34(40(54)55)29(47)18-21-9-11-23-25-8-7-16-41(25,2)17-15-27(23)43(21,37)4)38(51)36-33(39(52)53)28(46)19-22-10-12-24-26-13-14-31(49)42(26,3)20-30(48)35(24)44(22,36)5/h18-19,23-27,30-31,33,35-36,48-49,56H,6-17,20H2,1-5H3,(H,52,53)(H,54,55)/t23-,24-,25-,26-,27+,30?,31?,33?,35-,36?,41-,42-,43-,44-,45?/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid?
(8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid has a molecular weight of 790.95 g/mol, XLogP of 5.12, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S)-1-[2-[(8S,9R,10R,13S,14S)-2-carboxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-2-hydroxy-2-propanoyloxyacetyl]-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid is sourced from PubChem (CID 90796805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).