sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C27H37NaO11 — CID 131637181

IUPACsodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC1OC(C(=O)[O-])C(O)C(O)C1O.[Na+]
InChIInChI=1S/C27H38O11.Na/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35;/h9,14-16,18-22,24,29,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35);/q;+1/p-1/t14-,15-,16-,18+,19?,20?,21?,22?,24?,25-,26-,27-;/m0./s1
InChIKeyZPICJAOKWWNWHM-RWZHJPGVSA-M
MW560.57 g/mol
LogP-4.63
Rot. Bonds5

About sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate

sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 131637181) has the molecular formula C27H37NaO11 and a molecular weight of 560.57 g/mol. Its IUPAC name is sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID131637181
Molecular FormulaC27H37NaO11
Molecular Weight560.57 g/mol
Exact Mass560.22
IUPAC Namesodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC1OC(C(=O)[O-])C(O)C(O)C1O.[Na+]
InChIInChI=1S/C27H38O11.Na/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35;/h9,14-16,18-22,24,29,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35);/q;+1/p-1/t14-,15-,16-,18+,19?,20?,21?,22?,24?,25-,26-,27-;/m0./s1
InChIKeyZPICJAOKWWNWHM-RWZHJPGVSA-M
XLogP-4.63
TPSA193.88 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 5-4.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S,17R)-17-(2-ethoxyacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139337731
[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methoxyacetate
CID 57274665
[2-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 13013956
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 67413983
sodium 4-[2-[(8S,9S,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 71748788
(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid
CID 99601982
(2S,3S,4S,5R,6R)-6-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 66606114
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-aminoacetate
CID 3075804
[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] dihydrogen phosphate
CID 3645
(8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-prop-1-en-2-yloxyacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 159561832
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;λ2-plumbane
CID 173344582

Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 131637181) is sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC1OC(C(=O)[O-])C(O)C(O)C1O.[Na+].
What is the InChIKey of sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is ZPICJAOKWWNWHM-RWZHJPGVSA-M. The full InChI is InChI=1S/C27H38O11.Na/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35;/h9,14-16,18-22,24,29,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35);/q;+1/p-1/t14-,15-,16-,18+,19?,20?,21?,22?,24?,25-,26-,27-;/m0./s1.
What are the key properties of sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 560.57 g/mol, XLogP of -4.63, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 131637181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).