[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate

C21H41BO12 — CID 173413771

IUPAC[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(OOB(O)O)C(=O)CO.O.O.O.O
InChIInChI=1S/C21H33BO8.4H2O/c1-19-7-5-13(24)9-12(19)3-4-14-15-6-8-21(17(26)11-23,29-30-22(27)28)20(15,2)10-16(25)18(14)19;;;;/h12-15,18,23-24,27-28H,3-11H2,1-2H3;4*1H2/t12-,13-,14+,15+,18-,19+,20+,21+;;;;/m1..../s1
InChIKeyXPVWBDIIVRTVHE-YHSIBWSBSA-N
MW496.36 g/mol
LogP-2.51
Rot. Bonds5

About [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate

[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate (PubChem CID 173413771) has the molecular formula C21H41BO12 and a molecular weight of 496.36 g/mol. Its IUPAC name is [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate.

Molecular Properties

Compound Name[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate
PubChem CID173413771
Molecular FormulaC21H41BO12
Molecular Weight496.36 g/mol
Exact Mass496.27
IUPAC Name[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(OOB(O)O)C(=O)CO.O.O.O.O
InChIInChI=1S/C21H33BO8.4H2O/c1-19-7-5-13(24)9-12(19)3-4-14-15-6-8-21(17(26)11-23,29-30-22(27)28)20(15,2)10-16(25)18(14)19;;;;/h12-15,18,23-24,27-28H,3-11H2,1-2H3;4*1H2/t12-,13-,14+,15+,18-,19+,20+,21+;;;;/m1..../s1
InChIKeyXPVWBDIIVRTVHE-YHSIBWSBSA-N
XLogP-2.51
TPSA259.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate with MolForge

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Related Compounds

[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;octahydrate
CID 173352630
[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 67896791
(3S,5S,8S,9S,10S,13S,14R,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 124915963
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;1,1,2,2-tetrafluoroethene
CID 70140760
azane;dichloromethane;(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 90118486
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
CID 126509940
(3R,5S,8S,9S,10S,13S,14R,17R)-17-(2-bromoacetyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 125033429
(3R,5S,8S,9S,10S,13R,14S,17R)-17-(2-bromoacetyl)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 125033430
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;2-methyloxolane
CID 118387189
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one;pentane-1,3-diamine
CID 67576574
(3R,5R,8S,9S,10S,13S,14R,17R)-3,17-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 124914996
(3R,5R,8S,9R,10S,13R,14R,17R)-3,17-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 124914998

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate?
The IUPAC name of [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate (CID 173413771) is [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate.
What is the SMILES notation for [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate?
The canonical SMILES for [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate is C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(OOB(O)O)C(=O)CO.O.O.O.O.
What is the InChIKey of [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate?
The InChIKey is XPVWBDIIVRTVHE-YHSIBWSBSA-N. The full InChI is InChI=1S/C21H33BO8.4H2O/c1-19-7-5-13(24)9-12(19)3-4-14-15-6-8-21(17(26)11-23,29-30-22(27)28)20(15,2)10-16(25)18(14)19;;;;/h12-15,18,23-24,27-28H,3-11H2,1-2H3;4*1H2/t12-,13-,14+,15+,18-,19+,20+,21+;;;;/m1..../s1.
What are the key properties of [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate?
[(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate has a molecular weight of 496.36 g/mol, XLogP of -2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8S,9S,10S,13S,14S,17R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]peroxyboronic acid;tetrahydrate is sourced from PubChem (CID 173413771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).